2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-6-[3-[(6-fluoro-3-pyridinyl)methyl-formylamino]propoxy]quinoline-4-carboxamide

C43H57FN10O10 — CID 165399931

About 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-6-[3-[(6-fluoro-3-pyridinyl)methyl-formylamino]propoxy]quinoline-4-carboxamide

2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-6-[3-[(6-fluoro-3-pyridinyl)methyl-formylamino]propoxy]quinoline-4-carboxamide (PubChem CID 165399931) has the molecular formula C43H57FN10O10 and a molecular weight of 892.99 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-6-[3-[(6-fluoro-3-pyridinyl)methyl-formylamino]propoxy]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-6-[3-[(6-fluoro-3-pyridinyl)methyl-formylamino]propoxy]quinoline-4-carboxamide
• PubChem CID: 165399931
• Molecular Formula: C43H57FN10O10
• Molecular Weight: 892.99 g/mol
• Exact Mass: 892.42
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-6-[3-[(6-fluoro-3-pyridinyl)methyl-formylamino]propoxy]quinoline-4-carboxamide
• SMILES: CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.N#CC1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN(C=O)Cc3ccc(F)nc3)cc12
• InChI: InChI=1S/C27H27FN6O4.C16H30N4O6/c28-25-7-4-19(15-31-25)17-33(18-35)10-2-12-38-21-5-6-24-23(13-21)22(8-9-30-24)27(37)32-16-26(36)34-11-1-3-20(34)14-29;1-2-17-3-5-18(11-14(21)22)7-9-20(13-16(25)26)10-8-19(6-4-17)12-15(23)24/h4-9,13,15,18,20H,1-3,10-12,16-17H2,(H,32,37);2-13H2,1H3,(H,21,22)(H,23,24)(H,25,26)
• InChIKey: QYQPFONVNVVBGP-UHFFFAOYSA-N
• XLogP: 0.92
• TPSA: 253.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.99
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-6-[3-[(6-fluoro-3-pyridinyl)methyl-formylamino]propoxy]quinoline-4-carboxamide?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-6-[3-[(6-fluoro-3-pyridinyl)methyl-formylamino]propoxy]quinoline-4-carboxamide (CID 165399931) is 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-6-[3-[(6-fluoro-3-pyridinyl)methyl-formylamino]propoxy]quinoline-4-carboxamide.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-6-[3-[(6-fluoro-3-pyridinyl)methyl-formylamino]propoxy]quinoline-4-carboxamide?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-6-[3-[(6-fluoro-3-pyridinyl)methyl-formylamino]propoxy]quinoline-4-carboxamide is CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.N#CC1CCCN1C(=O)CNC(=O)c1ccnc2ccc(OCCCN(C=O)Cc3ccc(F)nc3)cc12.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-6-[3-[(6-fluoro-3-pyridinyl)methyl-formylamino]propoxy]quinoline-4-carboxamide?

The InChIKey is QYQPFONVNVVBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O4.C16H30N4O6/c28-25-7-4-19(15-31-25)17-33(18-35)10-2-12-38-21-5-6-24-23(13-21)22(8-9-30-24)27(37)32-16-26(36)34-11-1-3-20(34)14-29;1-2-17-3-5-18(11-14(21)22)7-9-20(13-16(25)26)10-8-19(6-4-17)12-15(23)24/h4-9,13,15,18,20H,1-3,10-12,16-17H2,(H,32,37);2-13H2,1H3,(H,21,22)(H,23,24)(H,25,26).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-6-[3-[(6-fluoro-3-pyridinyl)methyl-formylamino]propoxy]quinoline-4-carboxamide?

2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-6-[3-[(6-fluoro-3-pyridinyl)methyl-formylamino]propoxy]quinoline-4-carboxamide has a molecular weight of 892.99 g/mol, XLogP of 0.92, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-6-[3-[(6-fluoro-3-pyridinyl)methyl-formylamino]propoxy]quinoline-4-carboxamide is sourced from PubChem (CID 165399931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).