(1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one

C26H32N2O2 — CID 127035149

IUPAC(1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one
SMILESC[C@]12CC[C@H]3[C@@H](Cc4nn(Cc5ccccc5)c5c4[C@]3(C)CCC5=O)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C26H32N2O2/c1-25-12-10-19-17(18(25)8-9-22(25)30)14-20-23-24(21(29)11-13-26(19,23)2)28(27-20)15-16-6-4-3-5-7-16/h3-7,17-19,22,30H,8-15H2,1-2H3/t17-,18-,19-,22-,25-,26+/m0/s1
InChIKeyVUWRCRYQERJXBP-SLQGDATJSA-N
MW404.55 g/mol
LogP4.53
Rot. Bonds2

About (1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one

(1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one (PubChem CID 127035149) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is (1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one.

Molecular Properties

Compound Name(1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one
PubChem CID127035149
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name(1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one
SMILESC[C@]12CC[C@H]3[C@@H](Cc4nn(Cc5ccccc5)c5c4[C@]3(C)CCC5=O)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C26H32N2O2/c1-25-12-10-19-17(18(25)8-9-22(25)30)14-20-23-24(21(29)11-13-26(19,23)2)28(27-20)15-16-6-4-3-5-7-16/h3-7,17-19,22,30H,8-15H2,1-2H3/t17-,18-,19-,22-,25-,26+/m0/s1
InChIKeyVUWRCRYQERJXBP-SLQGDATJSA-N
XLogP4.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one?
The IUPAC name of (1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one (CID 127035149) is (1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one.
What is the SMILES notation for (1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one?
The canonical SMILES for (1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one is C[C@]12CC[C@H]3[C@@H](Cc4nn(Cc5ccccc5)c5c4[C@]3(C)CCC5=O)[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one?
The InChIKey is VUWRCRYQERJXBP-SLQGDATJSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-25-12-10-19-17(18(25)8-9-22(25)30)14-20-23-24(21(29)11-13-26(19,23)2)28(27-20)15-16-6-4-3-5-7-16/h3-7,17-19,22,30H,8-15H2,1-2H3/t17-,18-,19-,22-,25-,26+/m0/s1.
What are the key properties of (1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one?
(1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one has a molecular weight of 404.55 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,9S,10R)-14-benzyl-6-hydroxy-1,5-dimethyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one is sourced from PubChem (CID 127035149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).