N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]-1,7-naphthyridine-3-carboxamide

C26H27N5O3S — CID 170101994

IUPACN-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]-1,7-naphthyridine-3-carboxamide
SMILESCn1c(=O)c(C(=O)NCc2ccc(C#N)cc2)cc2ccnc(OCC3(SN4CCCC4)CC3)c21
InChIInChI=1S/C26H27N5O3S/c1-30-22-20(8-11-28-24(22)34-17-26(9-10-26)35-31-12-2-3-13-31)14-21(25(30)33)23(32)29-16-19-6-4-18(15-27)5-7-19/h4-8,11,14H,2-3,9-10,12-13,16-17H2,1H3,(H,29,32)
InChIKeyNBBJBRVJWHTPIT-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.39
Rot. Bonds8

About N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]-1,7-naphthyridine-3-carboxamide

N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]-1,7-naphthyridine-3-carboxamide (PubChem CID 170101994) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]-1,7-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]-1,7-naphthyridine-3-carboxamide
PubChem CID170101994
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC NameN-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]-1,7-naphthyridine-3-carboxamide
SMILESCn1c(=O)c(C(=O)NCc2ccc(C#N)cc2)cc2ccnc(OCC3(SN4CCCC4)CC3)c21
InChIInChI=1S/C26H27N5O3S/c1-30-22-20(8-11-28-24(22)34-17-26(9-10-26)35-31-12-2-3-13-31)14-21(25(30)33)23(32)29-16-19-6-4-18(15-27)5-7-19/h4-8,11,14H,2-3,9-10,12-13,16-17H2,1H3,(H,29,32)
InChIKeyNBBJBRVJWHTPIT-UHFFFAOYSA-N
XLogP3.39
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]-1,7-naphthyridine-3-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]-1,7-naphthyridine-3-carboxamide (CID 170101994) is N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]-1,7-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]-1,7-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]-1,7-naphthyridine-3-carboxamide is Cn1c(=O)c(C(=O)NCc2ccc(C#N)cc2)cc2ccnc(OCC3(SN4CCCC4)CC3)c21.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]-1,7-naphthyridine-3-carboxamide?
The InChIKey is NBBJBRVJWHTPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-30-22-20(8-11-28-24(22)34-17-26(9-10-26)35-31-12-2-3-13-31)14-21(25(30)33)23(32)29-16-19-6-4-18(15-27)5-7-19/h4-8,11,14H,2-3,9-10,12-13,16-17H2,1H3,(H,29,32).
What are the key properties of N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]-1,7-naphthyridine-3-carboxamide?
N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]-1,7-naphthyridine-3-carboxamide has a molecular weight of 489.60 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-1-methyl-2-oxo-8-[(1-pyrrolidin-1-ylsulfanylcyclopropyl)methoxy]-1,7-naphthyridine-3-carboxamide is sourced from PubChem (CID 170101994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).