[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol

C27H30N8O4 — CID 72546318

IUPAC[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CC5OCc6cnnn6C5C4)nc3n2)cc1CO
InChIInChI=1S/C27H30N8O4/c1-16-14-38-8-7-34(16)26-20-4-5-21(17-3-6-23(37-2)18(9-17)13-36)29-25(20)30-27(31-26)33-11-22-24(12-33)39-15-19-10-28-32-35(19)22/h3-6,9-10,16,22,24,36H,7-8,11-15H2,1-2H3/t16-,22?,24?/m0/s1
InChIKeyUVVUMWLSXPFWPD-GRJOEGEGSA-N
MW530.59 g/mol
LogP1.97
Rot. Bonds5

About [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol

[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol (PubChem CID 72546318) has the molecular formula C27H30N8O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
PubChem CID72546318
Molecular FormulaC27H30N8O4
Molecular Weight530.59 g/mol
Exact Mass530.24
IUPAC Name[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
SMILESCOc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CC5OCc6cnnn6C5C4)nc3n2)cc1CO
InChIInChI=1S/C27H30N8O4/c1-16-14-38-8-7-34(16)26-20-4-5-21(17-3-6-23(37-2)18(9-17)13-36)29-25(20)30-27(31-26)33-11-22-24(12-33)39-15-19-10-28-32-35(19)22/h3-6,9-10,16,22,24,36H,7-8,11-15H2,1-2H3/t16-,22?,24?/m0/s1
InChIKeyUVVUMWLSXPFWPD-GRJOEGEGSA-N
XLogP1.97
TPSA123.78 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol?
The IUPAC name of [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol (CID 72546318) is [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol.
What is the SMILES notation for [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol?
The canonical SMILES for [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CC5OCc6cnnn6C5C4)nc3n2)cc1CO.
What is the InChIKey of [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol?
The InChIKey is UVVUMWLSXPFWPD-GRJOEGEGSA-N. The full InChI is InChI=1S/C27H30N8O4/c1-16-14-38-8-7-34(16)26-20-4-5-21(17-3-6-23(37-2)18(9-17)13-36)29-25(20)30-27(31-26)33-11-22-24(12-33)39-15-19-10-28-32-35(19)22/h3-6,9-10,16,22,24,36H,7-8,11-15H2,1-2H3/t16-,22?,24?/m0/s1.
What are the key properties of [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol?
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol has a molecular weight of 530.59 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol is sourced from PubChem (CID 72546318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).