4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C16H24N4 — CID 129418475

IUPAC4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCN1CCc2ncnc(N3CC[C@H]4CCCC[C@H]43)c2C1
InChIInChI=1S/C16H24N4/c1-19-8-7-14-13(10-19)16(18-11-17-14)20-9-6-12-4-2-3-5-15(12)20/h11-12,15H,2-10H2,1H3/t12-,15-/m1/s1
InChIKeyWXDUGOPGVRJVTE-IUODEOHRSA-N
MW272.40 g/mol
LogP2.23
Rot. Bonds1

About 4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 129418475) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID129418475
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCN1CCc2ncnc(N3CC[C@H]4CCCC[C@H]43)c2C1
InChIInChI=1S/C16H24N4/c1-19-8-7-14-13(10-19)16(18-11-17-14)20-9-6-12-4-2-3-5-15(12)20/h11-12,15H,2-10H2,1H3/t12-,15-/m1/s1
InChIKeyWXDUGOPGVRJVTE-IUODEOHRSA-N
XLogP2.23
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 129418475) is 4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CN1CCc2ncnc(N3CC[C@H]4CCCC[C@H]43)c2C1.
What is the InChIKey of 4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is WXDUGOPGVRJVTE-IUODEOHRSA-N. The full InChI is InChI=1S/C16H24N4/c1-19-8-7-14-13(10-19)16(18-11-17-14)20-9-6-12-4-2-3-5-15(12)20/h11-12,15H,2-10H2,1H3/t12-,15-/m1/s1.
What are the key properties of 4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 272.40 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 129418475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).