[(3aS,6aS)-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol

C16H26N4O — CID 56901557

IUPAC[(3aS,6aS)-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
SMILESOC[C@@]12CCC[C@@H]1CN(Cc1cc3n(n1)CCCNC3)C2
InChIInChI=1S/C16H26N4O/c21-12-16-4-1-3-13(16)9-19(11-16)10-14-7-15-8-17-5-2-6-20(15)18-14/h7,13,17,21H,1-6,8-12H2/t13-,16+/m1/s1
InChIKeyHIORZQDECMYQBD-CJNGLKHVSA-N
MW290.41 g/mol
LogP0.97
Rot. Bonds3

About [(3aS,6aS)-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol

[(3aS,6aS)-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol (PubChem CID 56901557) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is [(3aS,6aS)-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,6aS)-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
PubChem CID56901557
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name[(3aS,6aS)-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
SMILESOC[C@@]12CCC[C@@H]1CN(Cc1cc3n(n1)CCCNC3)C2
InChIInChI=1S/C16H26N4O/c21-12-16-4-1-3-13(16)9-19(11-16)10-14-7-15-8-17-5-2-6-20(15)18-14/h7,13,17,21H,1-6,8-12H2/t13-,16+/m1/s1
InChIKeyHIORZQDECMYQBD-CJNGLKHVSA-N
XLogP0.97
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,6aS)-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol (CID 56901557) is [(3aS,6aS)-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,6aS)-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,6aS)-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol is OC[C@@]12CCC[C@@H]1CN(Cc1cc3n(n1)CCCNC3)C2.
What is the InChIKey of [(3aS,6aS)-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
The InChIKey is HIORZQDECMYQBD-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H26N4O/c21-12-16-4-1-3-13(16)9-19(11-16)10-14-7-15-8-17-5-2-6-20(15)18-14/h7,13,17,21H,1-6,8-12H2/t13-,16+/m1/s1.
What are the key properties of [(3aS,6aS)-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
[(3aS,6aS)-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol has a molecular weight of 290.41 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 56901557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).