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

C34H45N3O3 — CID 68581810

IUPAC2-[[(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
SMILESCC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(OCC(=O)NCCCN4CCN(C)CC4)cc3CC[C@@H]2C1
InChIInChI=1S/C34H45N3O3/c1-3-14-33(39)15-16-34(24-27-8-5-4-6-9-27)29(25-33)11-10-28-23-30(12-13-31(28)34)40-26-32(38)35-17-7-18-37-21-19-36(2)20-22-37/h4-6,8-9,12-13,23,29,39H,7,10-11,15-22,24-26H2,1-2H3,(H,35,38)/t29-,33-,34+/m1/s1
InChIKeyUXEXLLWZTDBZLC-SJZCYFJVSA-N
MW543.75 g/mol
LogP3.80
Rot. Bonds9

About 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

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 (PubChem CID 68581810) has the molecular formula C34H45N3O3 and a molecular weight of 543.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID68581810
Molecular FormulaC34H45N3O3
Molecular Weight543.75 g/mol
Exact Mass543.35
IUPAC Name2-[[(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
SMILESCC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(OCC(=O)NCCCN4CCN(C)CC4)cc3CC[C@@H]2C1
InChIInChI=1S/C34H45N3O3/c1-3-14-33(39)15-16-34(24-27-8-5-4-6-9-27)29(25-33)11-10-28-23-30(12-13-31(28)34)40-26-32(38)35-17-7-18-37-21-19-36(2)20-22-37/h4-6,8-9,12-13,23,29,39H,7,10-11,15-22,24-26H2,1-2H3,(H,35,38)/t29-,33-,34+/m1/s1
InChIKeyUXEXLLWZTDBZLC-SJZCYFJVSA-N
XLogP3.80
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.75
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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,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
[(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
(2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile
CID 87504750
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-naphthalen-2-yloxyacetamide
CID 111429697
2-(4-phenylmethoxyphenoxy)-N-(3-piperidin-1-ylpropyl)acetamide
CID 9405904
4-[2-(2-hydroxy-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl)ethoxy]benzaldehyde
CID 173255707
(2R,4aS,10aR)-4a-benzyl-2-(phenoxymethyl)-7-(pyridin-3-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580770
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
2-(4-methylphenoxy)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 42224572
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide
CID 134334330

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(OCC(=O)NCCCN4CCN(C)CC4)cc3CC[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is UXEXLLWZTDBZLC-SJZCYFJVSA-N. The full InChI is InChI=1S/C34H45N3O3/c1-3-14-33(39)15-16-34(24-27-8-5-4-6-9-27)29(25-33)11-10-28-23-30(12-13-31(28)34)40-26-32(38)35-17-7-18-37-21-19-36(2)20-22-37/h4-6,8-9,12-13,23,29,39H,7,10-11,15-22,24-26H2,1-2H3,(H,35,38)/t29-,33-,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 543.75 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68581810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).