2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[2-[[2-[[2-[[2-[[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C64H84Cl2N14O17 — CID 171508337

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[2-[[2-[[2-[[2-[[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCOc1cc2c(cc1-c1cccc(NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C64H84Cl2N14O17/c1-64(2)40-96-23-22-79(64)63(94)61-48-39-97-50-29-49(95-8)46(28-47(50)62(48)80(69-61)45-26-42(65)25-43(66)27-45)41-10-9-11-44(24-41)68-52(82)30-70(3)54(84)33-72(5)56(86)35-74(7)57(87)34-73(6)55(85)32-71(4)53(83)12-13-67-51(81)31-75-14-16-76(36-58(88)89)18-20-78(38-60(92)93)21-19-77(17-15-75)37-59(90)91/h9-11,24-29H,12-23,30-40H2,1-8H3,(H,67,81)(H,68,82)(H,88,89)(H,90,91)(H,92,93)
InChIKeyQZDGBPWWDACFOQ-UHFFFAOYSA-N
MW1392.36 g/mol
LogP0.88
Rot. Bonds26

About 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[2-[[2-[[2-[[2-[[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[2-[[2-[[2-[[2-[[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171508337) has the molecular formula C64H84Cl2N14O17 and a molecular weight of 1392.36 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[2-[[2-[[2-[[2-[[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[2-[[2-[[2-[[2-[[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID171508337
Molecular FormulaC64H84Cl2N14O17
Molecular Weight1392.36 g/mol
Exact Mass1390.55
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[2-[[2-[[2-[[2-[[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCOc1cc2c(cc1-c1cccc(NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
InChIInChI=1S/C64H84Cl2N14O17/c1-64(2)40-96-23-22-79(64)63(94)61-48-39-97-50-29-49(95-8)46(28-47(50)62(48)80(69-61)45-26-42(65)25-43(66)27-45)41-10-9-11-44(24-41)68-52(82)30-70(3)54(84)33-72(5)56(86)35-74(7)57(87)34-73(6)55(85)32-71(4)53(83)12-13-67-51(81)31-75-14-16-76(36-58(88)89)18-20-78(38-60(92)93)21-19-77(17-15-75)37-59(90)91/h9-11,24-29H,12-23,30-40H2,1-8H3,(H,67,81)(H,68,82)(H,88,89)(H,90,91)(H,92,93)
InChIKeyQZDGBPWWDACFOQ-UHFFFAOYSA-N
XLogP0.88
TPSA350.43 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001392.36
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[2-[[2-[[2-[[2-[[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[2-[[2-[[2-[[2-[[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[2-[[2-[[2-[[2-[[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171508337) is 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[2-[[2-[[2-[[2-[[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[2-[[2-[[2-[[2-[[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[2-[[2-[[2-[[2-[[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COc1cc2c(cc1-c1cccc(NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[2-[[2-[[2-[[2-[[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is QZDGBPWWDACFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H84Cl2N14O17/c1-64(2)40-96-23-22-79(64)63(94)61-48-39-97-50-29-49(95-8)46(28-47(50)62(48)80(69-61)45-26-42(65)25-43(66)27-45)41-10-9-11-44(24-41)68-52(82)30-70(3)54(84)33-72(5)56(86)35-74(7)57(87)34-73(6)55(85)32-71(4)53(83)12-13-67-51(81)31-75-14-16-76(36-58(88)89)18-20-78(38-60(92)93)21-19-77(17-15-75)37-59(90)91/h9-11,24-29H,12-23,30-40H2,1-8H3,(H,67,81)(H,68,82)(H,88,89)(H,90,91)(H,92,93).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[2-[[2-[[2-[[2-[[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[2-[[2-[[2-[[2-[[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1392.36 g/mol, XLogP of 0.88, 26 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[3-[[2-[[2-[[2-[[2-[[2-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-3-oxopropyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171508337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).