(3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine

C16H24N4 — CID 97402618

IUPAC(3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESCc1cnc(N2C[C@H]3CCN(CC4CC4)C[C@H]3C2)nc1
InChIInChI=1S/C16H24N4/c1-12-6-17-16(18-7-12)20-10-14-4-5-19(8-13-2-3-13)9-15(14)11-20/h6-7,13-15H,2-5,8-11H2,1H3/t14-,15+/m1/s1
InChIKeyICVSXODNLQVSJE-CABCVRRESA-N
MW272.40 g/mol
LogP1.95
Rot. Bonds3

About (3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine

(3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (PubChem CID 97402618) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is (3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name(3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
PubChem CID97402618
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name(3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESCc1cnc(N2C[C@H]3CCN(CC4CC4)C[C@H]3C2)nc1
InChIInChI=1S/C16H24N4/c1-12-6-17-16(18-7-12)20-10-14-4-5-19(8-13-2-3-13)9-15(14)11-20/h6-7,13-15H,2-5,8-11H2,1H3/t14-,15+/m1/s1
InChIKeyICVSXODNLQVSJE-CABCVRRESA-N
XLogP1.95
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine with MolForge

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Related Compounds

CID 45185901
CID 45185901
CID 45193840
CID 45193840
CID 45229858
CID 45229858
CID 45239115
CID 45239115
CID 45252850
CID 45252850
CID 56712809
CID 56712809
CID 70744725
CID 70744725
CID 72860282
CID 72860282
CID 72907839
CID 72907839
CID 97402629
CID 97402629
CID 97403060
CID 97403060
CID 97460070
CID 97460070

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of (3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (CID 97402618) is (3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for (3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for (3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is Cc1cnc(N2C[C@H]3CCN(CC4CC4)C[C@H]3C2)nc1.
What is the InChIKey of (3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is ICVSXODNLQVSJE-CABCVRRESA-N. The full InChI is InChI=1S/C16H24N4/c1-12-6-17-16(18-7-12)20-10-14-4-5-19(8-13-2-3-13)9-15(14)11-20/h6-7,13-15H,2-5,8-11H2,1H3/t14-,15+/m1/s1.
What are the key properties of (3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
(3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 272.40 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 97402618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).