2-[4,7-bis(carboxymethyl)-10-[2-[5-[[7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C45H61ClN10O10 — CID 167457625

About 2-[4,7-bis(carboxymethyl)-10-[2-[5-[[7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[5-[[7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 167457625) has the molecular formula C45H61ClN10O10 and a molecular weight of 937.50 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[5-[[7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[5-[[7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 167457625
• Molecular Formula: C45H61ClN10O10
• Molecular Weight: 937.50 g/mol
• Exact Mass: 936.43
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[5-[[7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: C=CC(=O)N1CCN(c2nc(OCCCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)nc3c2CCN(c2cc(O)cc4cccc(Cl)c24)C3)CC1
• InChI: InChI=1S/C45H61ClN10O10/c1-2-39(59)54-20-22-55(23-21-54)44-34-9-11-56(37-26-33(57)25-32-7-6-8-35(46)43(32)37)27-36(34)48-45(49-44)66-24-5-3-4-10-47-38(58)28-50-12-14-51(29-40(60)61)16-18-53(31-42(64)65)19-17-52(15-13-50)30-41(62)63/h2,6-8,25-26,57H,1,3-5,9-24,27-31H2,(H,47,58)(H,60,61)(H,62,63)(H,64,65)
• InChIKey: NMUYVCYADIIYIL-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 235.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.50
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[5-[[7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[5-[[7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 167457625) is 2-[4,7-bis(carboxymethyl)-10-[2-[5-[[7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[5-[[7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[5-[[7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C=CC(=O)N1CCN(c2nc(OCCCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)nc3c2CCN(c2cc(O)cc4cccc(Cl)c24)C3)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[5-[[7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is NMUYVCYADIIYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61ClN10O10/c1-2-39(59)54-20-22-55(23-21-54)44-34-9-11-56(37-26-33(57)25-32-7-6-8-35(46)43(32)37)27-36(34)48-45(49-44)66-24-5-3-4-10-47-38(58)28-50-12-14-51(29-40(60)61)16-18-53(31-42(64)65)19-17-52(15-13-50)30-41(62)63/h2,6-8,25-26,57H,1,3-5,9-24,27-31H2,(H,47,58)(H,60,61)(H,62,63)(H,64,65).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[5-[[7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[5-[[7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 937.50 g/mol, XLogP of 1.53, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[5-[[7-(8-chloro-3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 167457625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).