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

C57H75Cl2N11O13 — CID 171508325

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

2-[4-(carboxymethyl)-7-[2-[[1-[2-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol (PubChem CID 171508325) has the molecular formula C57H75Cl2N11O13 and a molecular weight of 1193.20 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[2-[[1-[2-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol.

Molecular Properties

• Compound Name: 2-[4-(carboxymethyl)-7-[2-[[1-[2-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
• PubChem CID: 171508325
• Molecular Formula: C57H75Cl2N11O13
• Molecular Weight: 1193.20 g/mol
• Exact Mass: 1191.49
• IUPAC Name: 2-[4-(carboxymethyl)-7-[2-[[1-[2-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol
• SMILES: CO.COc1cc2c(cc1-c1cccc(NC(=O)CCNC(=O)CN3CCC(NC(=O)CN4CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
• InChI: InChI=1S/C56H71Cl2N11O12.CH4O/c1-56(2)36-80-24-22-68(56)55(78)53-45-35-81-47-30-46(79-3)43(29-44(47)54(45)69(62-53)42-27-38(57)26-39(58)28-42)37-5-4-6-41(25-37)61-48(71)7-10-59-49(72)31-64-11-8-40(9-12-64)60-50(73)32-65-15-13-63(21-23-70)14-16-66(33-51(74)75)19-20-67(18-17-65)34-52(76)77;1-2/h4-6,23,25-30,40H,7-22,24,31-36H2,1-3H3,(H,59,72)(H,60,73)(H,61,71)(H,74,75)(H,76,77);2H,1H3
• InChIKey: HAPXEYKSMHCJAP-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 281.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.20
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-[2-[[1-[2-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

The IUPAC name of 2-[4-(carboxymethyl)-7-[2-[[1-[2-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol (CID 171508325) is 2-[4-(carboxymethyl)-7-[2-[[1-[2-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol.

What is the SMILES notation for 2-[4-(carboxymethyl)-7-[2-[[1-[2-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

The canonical SMILES for 2-[4-(carboxymethyl)-7-[2-[[1-[2-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol is CO.COc1cc2c(cc1-c1cccc(NC(=O)CCNC(=O)CN3CCC(NC(=O)CN4CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.

What is the InChIKey of 2-[4-(carboxymethyl)-7-[2-[[1-[2-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

The InChIKey is HAPXEYKSMHCJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H71Cl2N11O12.CH4O/c1-56(2)36-80-24-22-68(56)55(78)53-45-35-81-47-30-46(79-3)43(29-44(47)54(45)69(62-53)42-27-38(57)26-39(58)28-42)37-5-4-6-41(25-37)61-48(71)7-10-59-49(72)31-64-11-8-40(9-12-64)60-50(73)32-65-15-13-63(21-23-70)14-16-66(33-51(74)75)19-20-67(18-17-65)34-52(76)77;1-2/h4-6,23,25-30,40H,7-22,24,31-36H2,1-3H3,(H,59,72)(H,60,73)(H,61,71)(H,74,75)(H,76,77);2H,1H3.

What are the key properties of 2-[4-(carboxymethyl)-7-[2-[[1-[2-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol?

2-[4-(carboxymethyl)-7-[2-[[1-[2-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol has a molecular weight of 1193.20 g/mol, XLogP of 2.89, 19 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-7-[2-[[1-[2-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;methanol is sourced from PubChem (CID 171508325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).