[(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

C31H32N2O3 — CID 68580900

IUPAC[(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
SMILESCC#C[C@@]1(O)CC[C@]2(Cc3ccccc3)c3ccc(OC(=O)NCc4cccnc4)cc3CC[C@H]2C1
InChIInChI=1S/C31H32N2O3/c1-2-14-30(35)15-16-31(19-23-7-4-3-5-8-23)26(20-30)11-10-25-18-27(12-13-28(25)31)36-29(34)33-22-24-9-6-17-32-21-24/h3-9,12-13,17-18,21,26,35H,10-11,15-16,19-20,22H2,1H3,(H,33,34)/t26-,30+,31+/m0/s1
InChIKeyMHPILIHASIGCIL-MAJWKWKESA-N
MW480.61 g/mol
LogP5.35
Rot. Bonds5

About [(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

[(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 (PubChem CID 68580900) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID68580900
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Name[(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
SMILESCC#C[C@@]1(O)CC[C@]2(Cc3ccccc3)c3ccc(OC(=O)NCc4cccnc4)cc3CC[C@H]2C1
InChIInChI=1S/C31H32N2O3/c1-2-14-30(35)15-16-31(19-23-7-4-3-5-8-23)26(20-30)11-10-25-18-27(12-13-28(25)31)36-29(34)33-22-24-9-6-17-32-21-24/h3-9,12-13,17-18,21,26,35H,10-11,15-16,19-20,22H2,1H3,(H,33,34)/t26-,30+,31+/m0/s1
InChIKeyMHPILIHASIGCIL-MAJWKWKESA-N
XLogP5.35
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
(2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580882
[(4bS,8aR)-4b-[[3-(dimethylamino)phenyl]methyl]-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] carbamate
CID 68581932
[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate
CID 87505088
2-[[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 68581810
(2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580770
(2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68581981
(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-methyl-N-pyridin-3-yl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 68581411
[(4bS,7R,8aR)-4b-ethyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-[3-(dimethylamino)propyl]-N-methylcarbamate
CID 91806867
(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,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile
CID 87504750
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC#C[C@@]1(O)CC[C@]2(Cc3ccccc3)c3ccc(OC(=O)NCc4cccnc4)cc3CC[C@H]2C1.
What is the InChIKey of [(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?
The InChIKey is MHPILIHASIGCIL-MAJWKWKESA-N. The full InChI is InChI=1S/C31H32N2O3/c1-2-14-30(35)15-16-31(19-23-7-4-3-5-8-23)26(20-30)11-10-25-18-27(12-13-28(25)31)36-29(34)33-22-24-9-6-17-32-21-24/h3-9,12-13,17-18,21,26,35H,10-11,15-16,19-20,22H2,1H3,(H,33,34)/t26-,30+,31+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 480.61 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 68580900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).