(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide

C28H30N2O2 — CID 68581411

IUPAC(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
SMILESC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)Nc4cccnc4)cc3CC[C@@H]2C1
InChIInChI=1S/C28H30N2O2/c1-27(32)13-14-28(17-20-6-3-2-4-7-20)23(18-27)11-9-21-16-22(10-12-25(21)28)26(31)30-24-8-5-15-29-19-24/h2-8,10,12,15-16,19,23,32H,9,11,13-14,17-18H2,1H3,(H,30,31)/t23-,27-,28+/m1/s1
InChIKeyOVOGXEPFVVKFEO-QPVYNBJUSA-N
MW426.56 g/mol
LogP5.31
Rot. Bonds4

About (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide

(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide (PubChem CID 68581411) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide.

Molecular Properties

Compound Name(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
PubChem CID68581411
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
SMILESC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)Nc4cccnc4)cc3CC[C@@H]2C1
InChIInChI=1S/C28H30N2O2/c1-27(32)13-14-28(17-20-6-3-2-4-7-20)23(18-27)11-9-21-16-22(10-12-25(21)28)26(31)30-24-8-5-15-29-19-24/h2-8,10,12,15-16,19,23,32H,9,11,13-14,17-18H2,1H3,(H,30,31)/t23-,27-,28+/m1/s1
InChIKeyOVOGXEPFVVKFEO-QPVYNBJUSA-N
XLogP5.31
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide with MolForge

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Related Compounds

4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid
CID 69444648
(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 68580652
(1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxy-N-(3-methyl-4-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595338
(4bS,7S,8aR)-4b-benzyl-7-methyl-N-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 154694762
(1R,11R,13R)-1-benzyl-13-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595346
(1R,11R,13R)-1-benzyl-13-ethynyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 131740520
(4bR,6R,7R,8aR)-4b-benzyl-6,7-dihydroxy-N,6-dimethyl-7-phenyl-8,8a,9,10-tetrahydro-5H-phenanthrene-2-carboxamide
CID 67989229
(1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595343
(1R,11R,13S)-1-benzyl-13-hydroxy-13-(methoxymethyl)-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 131740518
[(4bR,7R,8aS)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-(pyridin-3-ylmethyl)carbamate
CID 68580900
1-benzyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 77138767
1-[(4bS,7R,8aR)-4b-benzyl-7-(1-fluoroethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 147379199

Frequently Asked Questions

What is the IUPAC name of (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The IUPAC name of (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide (CID 68581411) is (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide.
What is the SMILES notation for (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The canonical SMILES for (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide is C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)Nc4cccnc4)cc3CC[C@@H]2C1.
What is the InChIKey of (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The InChIKey is OVOGXEPFVVKFEO-QPVYNBJUSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-27(32)13-14-28(17-20-6-3-2-4-7-20)23(18-27)11-9-21-16-22(10-12-25(21)28)26(31)30-24-8-5-15-29-19-24/h2-8,10,12,15-16,19,23,32H,9,11,13-14,17-18H2,1H3,(H,30,31)/t23-,27-,28+/m1/s1.
What are the key properties of (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide is sourced from PubChem (CID 68581411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).