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

C52H65Cl2N9O13 — CID 171507832

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

2-[4,7-bis(carboxymethyl)-10-[2-[[7-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3,5-dihydroxy-7-oxoheptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171507832) has the molecular formula C52H65Cl2N9O13 and a molecular weight of 1095.05 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[7-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3,5-dihydroxy-7-oxoheptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[7-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3,5-dihydroxy-7-oxoheptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 171507832
• Molecular Formula: C52H65Cl2N9O13
• Molecular Weight: 1095.05 g/mol
• Exact Mass: 1093.41
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[7-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3,5-dihydroxy-7-oxoheptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC1(C)COCCN1C(=O)c1nn(-c2cc(Cl)cc(Cl)c2)c2c1COc1ccc(-c3cccc(NC(=O)CC(O)CC(O)CCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)c3)cc1-2
• InChI: InChI=1S/C52H65Cl2N9O13/c1-52(2)32-75-19-18-62(52)51(74)49-42-31-76-43-7-6-34(21-41(43)50(42)63(57-49)38-23-35(53)22-36(54)24-38)33-4-3-5-37(20-33)56-44(66)26-40(65)25-39(64)8-9-55-45(67)27-58-10-12-59(28-46(68)69)14-16-61(30-48(72)73)17-15-60(13-11-58)29-47(70)71/h3-7,20-24,39-40,64-65H,8-19,25-32H2,1-2H3,(H,55,67)(H,56,66)(H,68,69)(H,70,71)(H,72,73)
• InChIKey: CFYAUQAZTQSSCR-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 280.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.05
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[7-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3,5-dihydroxy-7-oxoheptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171507832) is 2-[4,7-bis(carboxymethyl)-10-[2-[[7-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3,5-dihydroxy-7-oxoheptyl]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-[[7-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3,5-dihydroxy-7-oxoheptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[7-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3,5-dihydroxy-7-oxoheptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC1(C)COCCN1C(=O)c1nn(-c2cc(Cl)cc(Cl)c2)c2c1COc1ccc(-c3cccc(NC(=O)CC(O)CC(O)CCNC(=O)CN4CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC4)c3)cc1-2.

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

The InChIKey is CFYAUQAZTQSSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65Cl2N9O13/c1-52(2)32-75-19-18-62(52)51(74)49-42-31-76-43-7-6-34(21-41(43)50(42)63(57-49)38-23-35(53)22-36(54)24-38)33-4-3-5-37(20-33)56-44(66)26-40(65)25-39(64)8-9-55-45(67)27-58-10-12-59(28-46(68)69)14-16-61(30-48(72)73)17-15-60(13-11-58)29-47(70)71/h3-7,20-24,39-40,64-65H,8-19,25-32H2,1-2H3,(H,55,67)(H,56,66)(H,68,69)(H,70,71)(H,72,73).

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

2-[4,7-bis(carboxymethyl)-10-[2-[[7-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3,5-dihydroxy-7-oxoheptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1095.05 g/mol, XLogP of 3.08, 19 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[7-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3,5-dihydroxy-7-oxoheptyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171507832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).