4-(4-methylpiperazin-1-yl)but-2-ynyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate

C41H63N3O4 — CID 155808023

IUPAC4-(4-methylpiperazin-1-yl)but-2-ynyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)NCC(=O)OCC#CCN3CCN(C)CC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C41H63N3O4/c1-28-13-18-41(36(47)42-27-34(46)48-26-10-9-21-44-24-22-43(8)23-25-44)20-19-39(6)30(35(41)29(28)2)11-12-32-38(5)16-15-33(45)37(3,4)31(38)14-17-40(32,39)7/h11,28-29,31-32,35H,12-27H2,1-8H3,(H,42,47)/t28-,29+,31+,32-,35+,38+,39-,40-,41+/m1/s1
InChIKeyHXYMXHMQPDNFQY-BZOAEDGESA-N
MW661.97 g/mol
LogP6.12
Rot. Bonds5

About 4-(4-methylpiperazin-1-yl)but-2-ynyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate

4-(4-methylpiperazin-1-yl)but-2-ynyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate (PubChem CID 155808023) has the molecular formula C41H63N3O4 and a molecular weight of 661.97 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)but-2-ynyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)but-2-ynyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate
PubChem CID155808023
Molecular FormulaC41H63N3O4
Molecular Weight661.97 g/mol
Exact Mass661.48
IUPAC Name4-(4-methylpiperazin-1-yl)but-2-ynyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate
SMILESC[C@H]1[C@H](C)CC[C@]2(C(=O)NCC(=O)OCC#CCN3CCN(C)CC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C41H63N3O4/c1-28-13-18-41(36(47)42-27-34(46)48-26-10-9-21-44-24-22-43(8)23-25-44)20-19-39(6)30(35(41)29(28)2)11-12-32-38(5)16-15-33(45)37(3,4)31(38)14-17-40(32,39)7/h11,28-29,31-32,35H,12-27H2,1-8H3,(H,42,47)/t28-,29+,31+,32-,35+,38+,39-,40-,41+/m1/s1
InChIKeyHXYMXHMQPDNFQY-BZOAEDGESA-N
XLogP6.12
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.97
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-methylpiperazin-1-yl)but-2-ynyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate with MolForge

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Related Compounds

(1R,2S,4aR,6aS,6aR,6bS,8aS,12aS,14bR)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 154828496
tert-butyl N-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicen-4a-yl]methyl]carbamate
CID 171454251
N'-[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide
CID 56951341
(1S,2R,4aS,6aS,6bR,12aR)-N-[(NZ)-N-[amino(morpholin-4-yl)methylidene]carbamimidoyl]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 141467584
methyl 1,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 123614291
methyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]acetate
CID 122230113
(1R,2R,15R,18R,19S,22S,25R,26S,27S)-2,14,14,18,19,25,26-heptamethyl-N-(2-piperidin-1-ylethyl)-5,12-diazaheptacyclo[16.12.0.02,15.04,13.06,11.019,28.022,27]triaconta-4,6,8,10,12,28-hexaene-22-carboxamide
CID 90681539
[(4aR,6aR,6bS,8aS,11S,12R,12aR,14aR,14bR)-8a-(2-aminoethylcarbamoyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 132527538
2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]ethyl acetate
CID 44564499
methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-methylidene-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 122188198
(2S,4aS,6aS,6bR,12aR)-2,6a,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 163676868
2-[7-[4-[[(1S,2S,4aS,6aR,6bR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]-1-carboxybutyl]-4,10-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 58232837

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)but-2-ynyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate?
The IUPAC name of 4-(4-methylpiperazin-1-yl)but-2-ynyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate (CID 155808023) is 4-(4-methylpiperazin-1-yl)but-2-ynyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)but-2-ynyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)but-2-ynyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate is C[C@H]1[C@H](C)CC[C@]2(C(=O)NCC(=O)OCC#CCN3CCN(C)CC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)but-2-ynyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate?
The InChIKey is HXYMXHMQPDNFQY-BZOAEDGESA-N. The full InChI is InChI=1S/C41H63N3O4/c1-28-13-18-41(36(47)42-27-34(46)48-26-10-9-21-44-24-22-43(8)23-25-44)20-19-39(6)30(35(41)29(28)2)11-12-32-38(5)16-15-33(45)37(3,4)31(38)14-17-40(32,39)7/h11,28-29,31-32,35H,12-27H2,1-8H3,(H,42,47)/t28-,29+,31+,32-,35+,38+,39-,40-,41+/m1/s1.
What are the key properties of 4-(4-methylpiperazin-1-yl)but-2-ynyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate?
4-(4-methylpiperazin-1-yl)but-2-ynyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate has a molecular weight of 661.97 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)but-2-ynyl 2-[[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]acetate is sourced from PubChem (CID 155808023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).