(3S)-2-benzylsulfonyl-N-[[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C29H28N6O5S — CID 176516615

IUPAC(3S)-2-benzylsulfonyl-N-[[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C1CCN(c2cnc3cc(CNC(=O)[C@@H]4Cc5ccccc5CN4S(=O)(=O)Cc4ccccc4)ccn23)C(=O)N1
InChIInChI=1S/C29H28N6O5S/c36-26-11-13-34(29(38)32-26)27-17-30-25-14-21(10-12-33(25)27)16-31-28(37)24-15-22-8-4-5-9-23(22)18-35(24)41(39,40)19-20-6-2-1-3-7-20/h1-10,12,14,17,24H,11,13,15-16,18-19H2,(H,31,37)(H,32,36,38)/t24-/m0/s1
InChIKeyZTRLXYYBDRZBSP-DEOSSOPVSA-N
MW572.65 g/mol
LogP2.35
Rot. Bonds7

About (3S)-2-benzylsulfonyl-N-[[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-benzylsulfonyl-N-[[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 176516615) has the molecular formula C29H28N6O5S and a molecular weight of 572.65 g/mol. Its IUPAC name is (3S)-2-benzylsulfonyl-N-[[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-benzylsulfonyl-N-[[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID176516615
Molecular FormulaC29H28N6O5S
Molecular Weight572.65 g/mol
Exact Mass572.18
IUPAC Name(3S)-2-benzylsulfonyl-N-[[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C1CCN(c2cnc3cc(CNC(=O)[C@@H]4Cc5ccccc5CN4S(=O)(=O)Cc4ccccc4)ccn23)C(=O)N1
InChIInChI=1S/C29H28N6O5S/c36-26-11-13-34(29(38)32-26)27-17-30-25-14-21(10-12-33(25)27)16-31-28(37)24-15-22-8-4-5-9-23(22)18-35(24)41(39,40)19-20-6-2-1-3-7-20/h1-10,12,14,17,24H,11,13,15-16,18-19H2,(H,31,37)(H,32,36,38)/t24-/m0/s1
InChIKeyZTRLXYYBDRZBSP-DEOSSOPVSA-N
XLogP2.35
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-2-benzylsulfonyl-N-[[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-benzylsulfonyl-N-[[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-benzylsulfonyl-N-[[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 176516615) is (3S)-2-benzylsulfonyl-N-[[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-benzylsulfonyl-N-[[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-benzylsulfonyl-N-[[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C1CCN(c2cnc3cc(CNC(=O)[C@@H]4Cc5ccccc5CN4S(=O)(=O)Cc4ccccc4)ccn23)C(=O)N1.
What is the InChIKey of (3S)-2-benzylsulfonyl-N-[[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is ZTRLXYYBDRZBSP-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28N6O5S/c36-26-11-13-34(29(38)32-26)27-17-30-25-14-21(10-12-33(25)27)16-31-28(37)24-15-22-8-4-5-9-23(22)18-35(24)41(39,40)19-20-6-2-1-3-7-20/h1-10,12,14,17,24H,11,13,15-16,18-19H2,(H,31,37)(H,32,36,38)/t24-/m0/s1.
What are the key properties of (3S)-2-benzylsulfonyl-N-[[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-benzylsulfonyl-N-[[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 572.65 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-benzylsulfonyl-N-[[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 176516615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).