(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

C33H43N3O2 — CID 68581267

IUPAC(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
SMILESCC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)NCCCN4CCN(C)CC4)cc3CC[C@@H]2C1
InChIInChI=1S/C33H43N3O2/c1-3-14-32(38)15-16-33(24-26-8-5-4-6-9-26)29(25-32)12-10-27-23-28(11-13-30(27)33)31(37)34-17-7-18-36-21-19-35(2)20-22-36/h4-6,8-9,11,13,23,29,38H,7,10,12,15-22,24-25H2,1-2H3,(H,34,37)/t29-,32-,33+/m1/s1
InChIKeyMZXVZSNAEBBXDD-FNTXHVAFSA-N
MW513.73 g/mol
LogP4.04
Rot. Bonds7

About (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

(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 (PubChem CID 68581267) has the molecular formula C33H43N3O2 and a molecular weight of 513.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68581267
Molecular FormulaC33H43N3O2
Molecular Weight513.73 g/mol
Exact Mass513.34
IUPAC Name(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
SMILESCC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)NCCCN4CCN(C)CC4)cc3CC[C@@H]2C1
InChIInChI=1S/C33H43N3O2/c1-3-14-32(38)15-16-33(24-26-8-5-4-6-9-26)29(25-32)12-10-27-23-28(11-13-30(27)33)31(37)34-17-7-18-36-21-19-35(2)20-22-36/h4-6,8-9,11,13,23,29,38H,7,10,12,15-22,24-25H2,1-2H3,(H,34,37)/t29-,32-,33+/m1/s1
InChIKeyMZXVZSNAEBBXDD-FNTXHVAFSA-N
XLogP4.04
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.73
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
[(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]methyl methanesulfonate
CID 87505088
[(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
3,4-diamino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 18999787
(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
N-[3-(4-benzyl-4-hydroxypiperidin-1-yl)propyl]-4-hydroxybenzamide
CID 70046612
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
N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 95166108
3-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 54861059
(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
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(morpholin-4-ylmethyl)benzamide
CID 99957182
4-bromo-3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 80965947

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)NCCCN4CCN(C)CC4)cc3CC[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is MZXVZSNAEBBXDD-FNTXHVAFSA-N. The full InChI is InChI=1S/C33H43N3O2/c1-3-14-32(38)15-16-33(24-26-8-5-4-6-9-26)29(25-32)12-10-27-23-28(11-13-30(27)33)31(37)34-17-7-18-36-21-19-35(2)20-22-36/h4-6,8-9,11,13,23,29,38H,7,10,12,15-22,24-25H2,1-2H3,(H,34,37)/t29-,32-,33+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 513.73 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68581267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).