(2S,3aR,7aS)-5-(oxan-4-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

C18H31N5O — CID 97386837

IUPAC(2S,3aR,7aS)-5-(oxan-4-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCC(C)N1[C@H](Cn2cncn2)C[C@@H]2CN(C3CCOCC3)CC[C@@H]21
InChIInChI=1S/C18H31N5O/c1-14(2)23-17(11-22-13-19-12-20-22)9-15-10-21(6-3-18(15)23)16-4-7-24-8-5-16/h12-18H,3-11H2,1-2H3/t15-,17+,18+/m1/s1
InChIKeyKOBCCXALDMBRFY-NJAFHUGGSA-N
MW333.48 g/mol
LogP1.63
Rot. Bonds4

About (2S,3aR,7aS)-5-(oxan-4-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

(2S,3aR,7aS)-5-(oxan-4-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (PubChem CID 97386837) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is (2S,3aR,7aS)-5-(oxan-4-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name(2S,3aR,7aS)-5-(oxan-4-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
PubChem CID97386837
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name(2S,3aR,7aS)-5-(oxan-4-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCC(C)N1[C@H](Cn2cncn2)C[C@@H]2CN(C3CCOCC3)CC[C@@H]21
InChIInChI=1S/C18H31N5O/c1-14(2)23-17(11-22-13-19-12-20-22)9-15-10-21(6-3-18(15)23)16-4-7-24-8-5-16/h12-18H,3-11H2,1-2H3/t15-,17+,18+/m1/s1
InChIKeyKOBCCXALDMBRFY-NJAFHUGGSA-N
XLogP1.63
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,3aR,7aS)-5-(oxan-4-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-5-(oxan-4-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The IUPAC name of (2S,3aR,7aS)-5-(oxan-4-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (CID 97386837) is (2S,3aR,7aS)-5-(oxan-4-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for (2S,3aR,7aS)-5-(oxan-4-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for (2S,3aR,7aS)-5-(oxan-4-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is CC(C)N1[C@H](Cn2cncn2)C[C@@H]2CN(C3CCOCC3)CC[C@@H]21.
What is the InChIKey of (2S,3aR,7aS)-5-(oxan-4-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The InChIKey is KOBCCXALDMBRFY-NJAFHUGGSA-N. The full InChI is InChI=1S/C18H31N5O/c1-14(2)23-17(11-22-13-19-12-20-22)9-15-10-21(6-3-18(15)23)16-4-7-24-8-5-16/h12-18H,3-11H2,1-2H3/t15-,17+,18+/m1/s1.
What are the key properties of (2S,3aR,7aS)-5-(oxan-4-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
(2S,3aR,7aS)-5-(oxan-4-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine has a molecular weight of 333.48 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-5-(oxan-4-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 97386837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).