(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide

C31H32N2O2 — CID 68580652

IUPAC(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
SMILESCC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)NCc4cccnc4)cc3CC[C@@H]2C1
InChIInChI=1S/C31H32N2O2/c1-2-14-30(35)15-16-31(19-23-7-4-3-5-8-23)27(20-30)12-10-25-18-26(11-13-28(25)31)29(34)33-22-24-9-6-17-32-21-24/h3-9,11,13,17-18,21,27,35H,10,12,15-16,19-20,22H2,1H3,(H,33,34)/t27-,30-,31+/m1/s1
InChIKeySEOPOTXFVGEDGX-UPHHSBJESA-N
MW464.61 g/mol
LogP4.99
Rot. Bonds5

About (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide

(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide (PubChem CID 68580652) has the molecular formula C31H32N2O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide.

Molecular Properties

Compound Name(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
PubChem CID68580652
Molecular FormulaC31H32N2O2
Molecular Weight464.61 g/mol
Exact Mass464.25
IUPAC Name(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
SMILESCC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)NCc4cccnc4)cc3CC[C@@H]2C1
InChIInChI=1S/C31H32N2O2/c1-2-14-30(35)15-16-31(19-23-7-4-3-5-8-23)27(20-30)12-10-25-18-26(11-13-28(25)31)29(34)33-22-24-9-6-17-32-21-24/h3-9,11,13,17-18,21,27,35H,10,12,15-16,19-20,22H2,1H3,(H,33,34)/t27-,30-,31+/m1/s1
InChIKeySEOPOTXFVGEDGX-UPHHSBJESA-N
XLogP4.99
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide with MolForge

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Related Compounds

[(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
(4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-[3-(4-methylpiperazin-1-yl)propyl]-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 68581267
(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 68581411
tert-butyl N-[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]carbamate
CID 68583969
[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate
CID 87505088
(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
(2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580882
(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
N-[4-[[(2R,4aR,10aS)-2,7-dihydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]methyl]phenyl]-1,2-oxazole-5-carboxamide
CID 68580764
(2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580770
(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
(2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile
CID 87504750

Frequently Asked Questions

What is the IUPAC name of (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The IUPAC name of (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) is (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide.
What is the SMILES notation for (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The canonical SMILES for (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide is CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)NCc4cccnc4)cc3CC[C@@H]2C1.
What is the InChIKey of (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
The InChIKey is SEOPOTXFVGEDGX-UPHHSBJESA-N. The full InChI is InChI=1S/C31H32N2O2/c1-2-14-30(35)15-16-31(19-23-7-4-3-5-8-23)27(20-30)12-10-25-18-26(11-13-28(25)31)29(34)33-22-24-9-6-17-32-21-24/h3-9,11,13,17-18,21,27,35H,10,12,15-16,19-20,22H2,1H3,(H,33,34)/t27-,30-,31+/m1/s1.
What are the key properties of (4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide?
(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 4.99, 5 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-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide is sourced from PubChem (CID 68580652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).