(7S)-3-[4-[(1S)-1-[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]ethoxy]-6-(7-oxo-6H-pyrazolo[3,4-c]pyridin-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

C29H32N7O4+ — CID 171595599

IUPAC(7S)-3-[4-[(1S)-1-[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]ethoxy]-6-(7-oxo-6H-pyrazolo[3,4-c]pyridin-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1cc(-n2cc3cc[nH]c(=O)c3n2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1C[CH+]CN1C
InChIInChI=1S/C29H31N7O4/c1-17(20-8-6-14-35(20)2)39-23-15-22(36-16-18-10-13-30-28(38)24(18)33-36)31-27(32-23)25-19-7-5-12-29(26(19)40-34-25)11-4-3-9-21(29)37/h6,10,13,15-17,20H,3-5,7-9,11-12,14H2,1-2H3/p+1/t17-,20-,29+/m0/s1
InChIKeyKGNGNMDXSRWSFA-QXEZREHESA-O
MW542.62 g/mol
LogP3.55
Rot. Bonds5

About (7S)-3-[4-[(1S)-1-[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]ethoxy]-6-(7-oxo-6H-pyrazolo[3,4-c]pyridin-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[4-[(1S)-1-[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]ethoxy]-6-(7-oxo-6H-pyrazolo[3,4-c]pyridin-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 171595599) has the molecular formula C29H32N7O4+ and a molecular weight of 542.62 g/mol. Its IUPAC name is (7S)-3-[4-[(1S)-1-[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]ethoxy]-6-(7-oxo-6H-pyrazolo[3,4-c]pyridin-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-[4-[(1S)-1-[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]ethoxy]-6-(7-oxo-6H-pyrazolo[3,4-c]pyridin-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID171595599
Molecular FormulaC29H32N7O4+
Molecular Weight542.62 g/mol
Exact Mass542.25
IUPAC Name(7S)-3-[4-[(1S)-1-[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]ethoxy]-6-(7-oxo-6H-pyrazolo[3,4-c]pyridin-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@H](Oc1cc(-n2cc3cc[nH]c(=O)c3n2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1C[CH+]CN1C
InChIInChI=1S/C29H31N7O4/c1-17(20-8-6-14-35(20)2)39-23-15-22(36-16-18-10-13-30-28(38)24(18)33-36)31-27(32-23)25-19-7-5-12-29(26(19)40-34-25)11-4-3-9-21(29)37/h6,10,13,15-17,20H,3-5,7-9,11-12,14H2,1-2H3/p+1/t17-,20-,29+/m0/s1
InChIKeyKGNGNMDXSRWSFA-QXEZREHESA-O
XLogP3.55
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (7S)-3-[4-[(1S)-1-[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]ethoxy]-6-(7-oxo-6H-pyrazolo[3,4-c]pyridin-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S)-3-[4-[(1S)-1-[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]ethoxy]-6-(7-oxo-6H-pyrazolo[3,4-c]pyridin-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-[4-[(1S)-1-[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]ethoxy]-6-(7-oxo-6H-pyrazolo[3,4-c]pyridin-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 171595599) is (7S)-3-[4-[(1S)-1-[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]ethoxy]-6-(7-oxo-6H-pyrazolo[3,4-c]pyridin-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (7S)-3-[4-[(1S)-1-[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]ethoxy]-6-(7-oxo-6H-pyrazolo[3,4-c]pyridin-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-[4-[(1S)-1-[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]ethoxy]-6-(7-oxo-6H-pyrazolo[3,4-c]pyridin-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is C[C@H](Oc1cc(-n2cc3cc[nH]c(=O)c3n2)nc(-c2noc3c2CCC[C@@]32CCCCC2=O)n1)[C@@H]1C[CH+]CN1C.
What is the InChIKey of (7S)-3-[4-[(1S)-1-[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]ethoxy]-6-(7-oxo-6H-pyrazolo[3,4-c]pyridin-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is KGNGNMDXSRWSFA-QXEZREHESA-O. The full InChI is InChI=1S/C29H31N7O4/c1-17(20-8-6-14-35(20)2)39-23-15-22(36-16-18-10-13-30-28(38)24(18)33-36)31-27(32-23)25-19-7-5-12-29(26(19)40-34-25)11-4-3-9-21(29)37/h6,10,13,15-17,20H,3-5,7-9,11-12,14H2,1-2H3/p+1/t17-,20-,29+/m0/s1.
What are the key properties of (7S)-3-[4-[(1S)-1-[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]ethoxy]-6-(7-oxo-6H-pyrazolo[3,4-c]pyridin-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-[4-[(1S)-1-[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]ethoxy]-6-(7-oxo-6H-pyrazolo[3,4-c]pyridin-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 542.62 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[4-[(1S)-1-[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]ethoxy]-6-(7-oxo-6H-pyrazolo[3,4-c]pyridin-2-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 171595599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).