(3aR,7aR)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C16H22N4O — CID 97403060

IUPAC(3aR,7aR)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1cnc(N2C[C@@H]3CCN(CC4CC4)C(=O)[C@H]3C2)nc1
InChIInChI=1S/C16H22N4O/c1-11-6-17-16(18-7-11)20-9-13-4-5-19(8-12-2-3-12)15(21)14(13)10-20/h6-7,12-14H,2-5,8-10H2,1H3/t13-,14-/m0/s1
InChIKeyRGMQXRSNRSSFCB-KBPBESRZSA-N
MW286.38 g/mol
LogP1.48
Rot. Bonds3

About (3aR,7aR)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aR,7aR)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 97403060) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (3aR,7aR)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aR)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID97403060
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(3aR,7aR)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1cnc(N2C[C@@H]3CCN(CC4CC4)C(=O)[C@H]3C2)nc1
InChIInChI=1S/C16H22N4O/c1-11-6-17-16(18-7-11)20-9-13-4-5-19(8-12-2-3-12)15(21)14(13)10-20/h6-7,12-14H,2-5,8-10H2,1H3/t13-,14-/m0/s1
InChIKeyRGMQXRSNRSSFCB-KBPBESRZSA-N
XLogP1.48
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aR)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 97403060) is (3aR,7aR)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aR)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aR)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is Cc1cnc(N2C[C@@H]3CCN(CC4CC4)C(=O)[C@H]3C2)nc1.
What is the InChIKey of (3aR,7aR)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is RGMQXRSNRSSFCB-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11-6-17-16(18-7-11)20-9-13-4-5-19(8-12-2-3-12)15(21)14(13)10-20/h6-7,12-14H,2-5,8-10H2,1H3/t13-,14-/m0/s1.
What are the key properties of (3aR,7aR)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aR)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 286.38 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 97403060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).