(3aS,7aS)-1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol

C26H29N7O — CID 118388657

IUPAC(3aS,7aS)-1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol
SMILESCc1cc2c(-c3nc(N4CC[C@]5(O)CNCC[C@H]45)c4c(C5CCC5)cncc4n3)ccnc2[nH]1
InChIInChI=1S/C26H29N7O/c1-15-11-18-17(5-9-29-23(18)30-15)24-31-20-13-28-12-19(16-3-2-4-16)22(20)25(32-24)33-10-7-26(34)14-27-8-6-21(26)33/h5,9,11-13,16,21,27,34H,2-4,6-8,10,14H2,1H3,(H,29,30)/t21-,26-/m0/s1
InChIKeyMVFIWWJNUZJVDD-LVXARBLLSA-N
MW455.57 g/mol
LogP3.45
Rot. Bonds3

About (3aS,7aS)-1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol

(3aS,7aS)-1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol (PubChem CID 118388657) has the molecular formula C26H29N7O and a molecular weight of 455.57 g/mol. Its IUPAC name is (3aS,7aS)-1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol.

Molecular Properties

Compound Name(3aS,7aS)-1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol
PubChem CID118388657
Molecular FormulaC26H29N7O
Molecular Weight455.57 g/mol
Exact Mass455.24
IUPAC Name(3aS,7aS)-1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol
SMILESCc1cc2c(-c3nc(N4CC[C@]5(O)CNCC[C@H]45)c4c(C5CCC5)cncc4n3)ccnc2[nH]1
InChIInChI=1S/C26H29N7O/c1-15-11-18-17(5-9-29-23(18)30-15)24-31-20-13-28-12-19(16-3-2-4-16)22(20)25(32-24)33-10-7-26(34)14-27-8-6-21(26)33/h5,9,11-13,16,21,27,34H,2-4,6-8,10,14H2,1H3,(H,29,30)/t21-,26-/m0/s1
InChIKeyMVFIWWJNUZJVDD-LVXARBLLSA-N
XLogP3.45
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aS,7aS)-1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol?
The IUPAC name of (3aS,7aS)-1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol (CID 118388657) is (3aS,7aS)-1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol.
What is the SMILES notation for (3aS,7aS)-1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol?
The canonical SMILES for (3aS,7aS)-1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol is Cc1cc2c(-c3nc(N4CC[C@]5(O)CNCC[C@H]45)c4c(C5CCC5)cncc4n3)ccnc2[nH]1.
What is the InChIKey of (3aS,7aS)-1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol?
The InChIKey is MVFIWWJNUZJVDD-LVXARBLLSA-N. The full InChI is InChI=1S/C26H29N7O/c1-15-11-18-17(5-9-29-23(18)30-15)24-31-20-13-28-12-19(16-3-2-4-16)22(20)25(32-24)33-10-7-26(34)14-27-8-6-21(26)33/h5,9,11-13,16,21,27,34H,2-4,6-8,10,14H2,1H3,(H,29,30)/t21-,26-/m0/s1.
What are the key properties of (3aS,7aS)-1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol?
(3aS,7aS)-1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol has a molecular weight of 455.57 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-[5-cyclobutyl-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrido[3,4-d]pyrimidin-4-yl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-3a-ol is sourced from PubChem (CID 118388657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).