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

C18H29N5O — CID 97402573

IUPAC(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESCOc1cc(N2C[C@H]3CCN(CCN4CCCC4)C[C@H]3C2)ncn1
InChIInChI=1S/C18H29N5O/c1-24-18-10-17(19-14-20-18)23-12-15-4-7-22(11-16(15)13-23)9-8-21-5-2-3-6-21/h10,14-16H,2-9,11-13H2,1H3/t15-,16+/m1/s1
InChIKeyIAWAPKAKNAYEPZ-CVEARBPZSA-N
MW331.46 g/mol
LogP1.34
Rot. Bonds5

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

(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (PubChem CID 97402573) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
PubChem CID97402573
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESCOc1cc(N2C[C@H]3CCN(CCN4CCCC4)C[C@H]3C2)ncn1
InChIInChI=1S/C18H29N5O/c1-24-18-10-17(19-14-20-18)23-12-15-4-7-22(11-16(15)13-23)9-8-21-5-2-3-6-21/h10,14-16H,2-9,11-13H2,1H3/t15-,16+/m1/s1
InChIKeyIAWAPKAKNAYEPZ-CVEARBPZSA-N
XLogP1.34
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[2-(azepan-1-yl)ethyl]-5-(6-propan-2-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932087
2-(2-piperidin-1-ylethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126932911
4-[4-(2-bromoethyl)piperazin-1-yl]-6-methoxypyrimidine
CID 80673097
[1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]methanamine
CID 66320781
1-[1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]ethanamine
CID 103976631
2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 163346191
(3aR,7aS)-2-(6-methoxypyrimidin-4-yl)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole
CID 56887854
1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane
CID 66331346
1-[2-[4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl]ethyl]piperidin-2-one
CID 126888227
4-(4-chloro-3-methylpiperidin-1-yl)-6-methoxypyrimidine
CID 114682611
4-cyclobutyl-6-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]pyrimidine
CID 146074366
(3S)-N,N-diethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3-carboxamide
CID 95125854

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (CID 97402573) is (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is COc1cc(N2C[C@H]3CCN(CCN4CCCC4)C[C@H]3C2)ncn1.
What is the InChIKey of (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is IAWAPKAKNAYEPZ-CVEARBPZSA-N. The full InChI is InChI=1S/C18H29N5O/c1-24-18-10-17(19-14-20-18)23-12-15-4-7-22(11-16(15)13-23)9-8-21-5-2-3-6-21/h10,14-16H,2-9,11-13H2,1H3/t15-,16+/m1/s1.
What are the key properties of (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
(3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 331.46 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(6-methoxypyrimidin-4-yl)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 97402573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).