N-[5-cyano-4-(3-cyclopropylsulfanylpropyl)-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C28H35N7O3S — CID 159619470

About N-[5-cyano-4-(3-cyclopropylsulfanylpropyl)-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

N-[5-cyano-4-(3-cyclopropylsulfanylpropyl)-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 159619470) has the molecular formula C28H35N7O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is N-[5-cyano-4-(3-cyclopropylsulfanylpropyl)-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyano-4-(3-cyclopropylsulfanylpropyl)-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• PubChem CID: 159619470
• Molecular Formula: C28H35N7O3S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.25
• IUPAC Name: N-[5-cyano-4-(3-cyclopropylsulfanylpropyl)-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• SMILES: COc1nc2c(cc1CN1CCN(C)CC1=O)CCCN2C(=O)Nc1cc(CCCSC2CC2)c(C#N)cn1
• InChI: InChI=1S/C28H35N7O3S/c1-33-10-11-34(25(36)18-33)17-21-13-20-5-3-9-35(26(20)32-27(21)38-2)28(37)31-24-14-19(22(15-29)16-30-24)6-4-12-39-23-7-8-23/h13-14,16,23H,3-12,17-18H2,1-2H3,(H,30,31,37)
• InChIKey: MNSBCANMLDGPGP-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 114.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-(3-cyclopropylsulfanylpropyl)-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The IUPAC name of N-[5-cyano-4-(3-cyclopropylsulfanylpropyl)-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 159619470) is N-[5-cyano-4-(3-cyclopropylsulfanylpropyl)-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

What is the SMILES notation for N-[5-cyano-4-(3-cyclopropylsulfanylpropyl)-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The canonical SMILES for N-[5-cyano-4-(3-cyclopropylsulfanylpropyl)-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is COc1nc2c(cc1CN1CCN(C)CC1=O)CCCN2C(=O)Nc1cc(CCCSC2CC2)c(C#N)cn1.

What is the InChIKey of N-[5-cyano-4-(3-cyclopropylsulfanylpropyl)-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The InChIKey is MNSBCANMLDGPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3S/c1-33-10-11-34(25(36)18-33)17-21-13-20-5-3-9-35(26(20)32-27(21)38-2)28(37)31-24-14-19(22(15-29)16-30-24)6-4-12-39-23-7-8-23/h13-14,16,23H,3-12,17-18H2,1-2H3,(H,30,31,37).

What are the key properties of N-[5-cyano-4-(3-cyclopropylsulfanylpropyl)-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

N-[5-cyano-4-(3-cyclopropylsulfanylpropyl)-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 549.70 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyano-4-(3-cyclopropylsulfanylpropyl)-2-pyridinyl]-7-methoxy-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 159619470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).