4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;[(19S)-19-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;iridium;methane

C95H116Cl4IrN10O15 — CID 158439553

About 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;[(19S)-19-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;iridium;methane

4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;[(19S)-19-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;iridium;methane (PubChem CID 158439553) has the molecular formula C95H116Cl4IrN10O15 and a molecular weight of 1972.06 g/mol. Its IUPAC name is 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;[(19S)-19-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;iridium;methane.

Molecular Properties

• Compound Name: 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;[(19S)-19-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;iridium;methane
• PubChem CID: 158439553
• Molecular Formula: C95H116Cl4IrN10O15
• Molecular Weight: 1972.06 g/mol
• Exact Mass: 1969.70
• IUPAC Name: 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;[(19S)-19-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;iridium;methane
• SMILES: C.CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1.CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1.[Ir]
• InChI: InChI=1S/C47H55Cl2N5O7.C33H38N4O6.C14H19Cl2NO2.CH4.Ir/c1-3-35-36-27-34(60-46(58)53-23-17-33(18-24-53)51-21-6-5-7-22-51)15-16-40(36)50-43-37(35)29-54-41(43)28-39-38(44(54)56)30-59-45(57)47(39,4-2)61-42(55)10-8-9-31-11-13-32(14-12-31)52(25-19-48)26-20-49;1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;;/h11-16,27-28,33H,3-10,17-26,29-30H2,1-2H3;8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;4-7H,1-3,8-11H2,(H,18,19);1H4;/t47-;33-;;;/m00.../s1
• InChIKey: HCQJIQSPARXPIW-HYJCPTHWSA-N
• XLogP: 16.05
• TPSA: 278.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1972.06
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;[(19S)-19-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;iridium;methane?

The IUPAC name of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;[(19S)-19-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;iridium;methane (CID 158439553) is 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;[(19S)-19-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;iridium;methane.

What is the SMILES notation for 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;[(19S)-19-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;iridium;methane?

The canonical SMILES for 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;[(19S)-19-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;iridium;methane is C.CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1.CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1.[Ir].

What is the InChIKey of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;[(19S)-19-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;iridium;methane?

The InChIKey is HCQJIQSPARXPIW-HYJCPTHWSA-N. The full InChI is InChI=1S/C47H55Cl2N5O7.C33H38N4O6.C14H19Cl2NO2.CH4.Ir/c1-3-35-36-27-34(60-46(58)53-23-17-33(18-24-53)51-21-6-5-7-22-51)15-16-40(36)50-43-37(35)29-54-41(43)28-39-38(44(54)56)30-59-45(57)47(39,4-2)61-42(55)10-8-9-31-11-13-32(14-12-31)52(25-19-48)26-20-49;1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19;;/h11-16,27-28,33H,3-10,17-26,29-30H2,1-2H3;8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;4-7H,1-3,8-11H2,(H,18,19);1H4;/t47-;33-;;;/m00.../s1.

What are the key properties of 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;[(19S)-19-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;iridium;methane?

4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;[(19S)-19-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;iridium;methane has a molecular weight of 1972.06 g/mol, XLogP of 16.05, 27 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;[(19S)-19-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;iridium;methane is sourced from PubChem (CID 158439553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).