1'-(cyclopropanecarbonyl)-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one

C29H32N4O3S — CID 90411568

IUPAC1'-(cyclopropanecarbonyl)-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
SMILESO=C(/C=C/c1cnc2c(c1)CC1(CCN(C(=O)C3CC3)CC1)C(=O)N2)N1CC=C(Cc2cccs2)CC1
InChIInChI=1S/C29H32N4O3S/c34-25(32-11-7-20(8-12-32)17-24-2-1-15-37-24)6-3-21-16-23-18-29(28(36)31-26(23)30-19-21)9-13-33(14-10-29)27(35)22-4-5-22/h1-3,6-7,15-16,19,22H,4-5,8-14,17-18H2,(H,30,31,36)/b6-3+
InChIKeyPEIQGBSWCXJDBQ-ZZXKWVIFSA-N
MW516.67 g/mol
LogP4.07
Rot. Bonds5

About 1'-(cyclopropanecarbonyl)-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one

1'-(cyclopropanecarbonyl)-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one (PubChem CID 90411568) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is 1'-(cyclopropanecarbonyl)-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-(cyclopropanecarbonyl)-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
PubChem CID90411568
Molecular FormulaC29H32N4O3S
Molecular Weight516.67 g/mol
Exact Mass516.22
IUPAC Name1'-(cyclopropanecarbonyl)-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
SMILESO=C(/C=C/c1cnc2c(c1)CC1(CCN(C(=O)C3CC3)CC1)C(=O)N2)N1CC=C(Cc2cccs2)CC1
InChIInChI=1S/C29H32N4O3S/c34-25(32-11-7-20(8-12-32)17-24-2-1-15-37-24)6-3-21-16-23-18-29(28(36)31-26(23)30-19-21)9-13-33(14-10-29)27(35)22-4-5-22/h1-3,6-7,15-16,19,22H,4-5,8-14,17-18H2,(H,30,31,36)/b6-3+
InChIKeyPEIQGBSWCXJDBQ-ZZXKWVIFSA-N
XLogP4.07
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropanecarbonyl)-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
The IUPAC name of 1'-(cyclopropanecarbonyl)-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one (CID 90411568) is 1'-(cyclopropanecarbonyl)-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one.
What is the SMILES notation for 1'-(cyclopropanecarbonyl)-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
The canonical SMILES for 1'-(cyclopropanecarbonyl)-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one is O=C(/C=C/c1cnc2c(c1)CC1(CCN(C(=O)C3CC3)CC1)C(=O)N2)N1CC=C(Cc2cccs2)CC1.
What is the InChIKey of 1'-(cyclopropanecarbonyl)-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
The InChIKey is PEIQGBSWCXJDBQ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C29H32N4O3S/c34-25(32-11-7-20(8-12-32)17-24-2-1-15-37-24)6-3-21-16-23-18-29(28(36)31-26(23)30-19-21)9-13-33(14-10-29)27(35)22-4-5-22/h1-3,6-7,15-16,19,22H,4-5,8-14,17-18H2,(H,30,31,36)/b6-3+.
What are the key properties of 1'-(cyclopropanecarbonyl)-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one?
1'-(cyclopropanecarbonyl)-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one has a molecular weight of 516.67 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropanecarbonyl)-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one is sourced from PubChem (CID 90411568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).