2-[3-[5-(4a,5,6,7,8,8a-hexahydro-1,6-naphthyridin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

C32H35N5O3S — CID 135183130

IUPAC2-[3-[5-(4a,5,6,7,8,8a-hexahydro-1,6-naphthyridin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCn1cc(-c2cccc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(NC2=NC3CCNCC3C=C2)c1=O
InChIInChI=1S/C32H35N5O3S/c1-36-17-20(15-26(31(36)39)35-29-10-9-19-16-33-13-11-25(19)34-29)21-6-4-7-27(24(21)18-38)37-14-12-23-22-5-2-3-8-28(22)41-30(23)32(37)40/h4,6-7,9-10,15,17,19,25,33,38H,2-3,5,8,11-14,16,18H2,1H3,(H,34,35)
InChIKeyBHUUJXQGDBRSMZ-UHFFFAOYSA-N
MW569.73 g/mol
LogP4.05
Rot. Bonds4

About 2-[3-[5-(4a,5,6,7,8,8a-hexahydro-1,6-naphthyridin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one

2-[3-[5-(4a,5,6,7,8,8a-hexahydro-1,6-naphthyridin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (PubChem CID 135183130) has the molecular formula C32H35N5O3S and a molecular weight of 569.73 g/mol. Its IUPAC name is 2-[3-[5-(4a,5,6,7,8,8a-hexahydro-1,6-naphthyridin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.

Molecular Properties

Compound Name2-[3-[5-(4a,5,6,7,8,8a-hexahydro-1,6-naphthyridin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
PubChem CID135183130
Molecular FormulaC32H35N5O3S
Molecular Weight569.73 g/mol
Exact Mass569.25
IUPAC Name2-[3-[5-(4a,5,6,7,8,8a-hexahydro-1,6-naphthyridin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one
SMILESCn1cc(-c2cccc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(NC2=NC3CCNCC3C=C2)c1=O
InChIInChI=1S/C32H35N5O3S/c1-36-17-20(15-26(31(36)39)35-29-10-9-19-16-33-13-11-25(19)34-29)21-6-4-7-27(24(21)18-38)37-14-12-23-22-5-2-3-8-28(22)41-30(23)32(37)40/h4,6-7,9-10,15,17,19,25,33,38H,2-3,5,8,11-14,16,18H2,1H3,(H,34,35)
InChIKeyBHUUJXQGDBRSMZ-UHFFFAOYSA-N
XLogP4.05
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.73
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[5-(4a,5,6,7,8,8a-hexahydro-1,6-naphthyridin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4a,5,6,7,8,8a-hexahydro-1,6-naphthyridin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The IUPAC name of 2-[3-[5-(4a,5,6,7,8,8a-hexahydro-1,6-naphthyridin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one (CID 135183130) is 2-[3-[5-(4a,5,6,7,8,8a-hexahydro-1,6-naphthyridin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one.
What is the SMILES notation for 2-[3-[5-(4a,5,6,7,8,8a-hexahydro-1,6-naphthyridin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The canonical SMILES for 2-[3-[5-(4a,5,6,7,8,8a-hexahydro-1,6-naphthyridin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is Cn1cc(-c2cccc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(NC2=NC3CCNCC3C=C2)c1=O.
What is the InChIKey of 2-[3-[5-(4a,5,6,7,8,8a-hexahydro-1,6-naphthyridin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
The InChIKey is BHUUJXQGDBRSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3S/c1-36-17-20(15-26(31(36)39)35-29-10-9-19-16-33-13-11-25(19)34-29)21-6-4-7-27(24(21)18-38)37-14-12-23-22-5-2-3-8-28(22)41-30(23)32(37)40/h4,6-7,9-10,15,17,19,25,33,38H,2-3,5,8,11-14,16,18H2,1H3,(H,34,35).
What are the key properties of 2-[3-[5-(4a,5,6,7,8,8a-hexahydro-1,6-naphthyridin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one?
2-[3-[5-(4a,5,6,7,8,8a-hexahydro-1,6-naphthyridin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one has a molecular weight of 569.73 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4a,5,6,7,8,8a-hexahydro-1,6-naphthyridin-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one is sourced from PubChem (CID 135183130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).