[(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C24H31N3O — CID 54667346

IUPAC[(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESOC[C@@H]1[C@@H](c2ccc(-c3cccnc3)cc2)[C@@H]2CN(CC3CC3)CCCCN12
InChIInChI=1S/C24H31N3O/c28-17-23-24(20-9-7-19(8-10-20)21-4-3-11-25-14-21)22-16-26(15-18-5-6-18)12-1-2-13-27(22)23/h3-4,7-11,14,18,22-24,28H,1-2,5-6,12-13,15-17H2/t22-,23+,24-/m0/s1
InChIKeyLPVOCHZCCVGHEL-VXNXHJTFSA-N
MW377.53 g/mol
LogP3.38
Rot. Bonds5

About [(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667346) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is [(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667346
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name[(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESOC[C@@H]1[C@@H](c2ccc(-c3cccnc3)cc2)[C@@H]2CN(CC3CC3)CCCCN12
InChIInChI=1S/C24H31N3O/c28-17-23-24(20-9-7-19(8-10-20)21-4-3-11-25-14-21)22-16-26(15-18-5-6-18)12-1-2-13-27(22)23/h3-4,7-11,14,18,22-24,28H,1-2,5-6,12-13,15-17H2/t22-,23+,24-/m0/s1
InChIKeyLPVOCHZCCVGHEL-VXNXHJTFSA-N
XLogP3.38
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667346) is [(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is OC[C@@H]1[C@@H](c2ccc(-c3cccnc3)cc2)[C@@H]2CN(CC3CC3)CCCCN12.
What is the InChIKey of [(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is LPVOCHZCCVGHEL-VXNXHJTFSA-N. The full InChI is InChI=1S/C24H31N3O/c28-17-23-24(20-9-7-19(8-10-20)21-4-3-11-25-14-21)22-16-26(15-18-5-6-18)12-1-2-13-27(22)23/h3-4,7-11,14,18,22-24,28H,1-2,5-6,12-13,15-17H2/t22-,23+,24-/m0/s1.
What are the key properties of [(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 377.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S)-6-(cyclopropylmethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).