1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione

C40H55NO3 — CID 142109743

IUPAC1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione
SMILESC=CCCC(=O)C(=C)C(CCC)CC(=O)C1C(C(=O)C(NC(=C)CC2CCCC2)C2Cc3ccccc3C2)CC2C1C2(C)C
InChIInChI=1S/C40H55NO3/c1-7-9-19-34(42)26(4)28(14-8-2)23-35(43)36-32(24-33-37(36)40(33,5)6)39(44)38(41-25(3)20-27-15-10-11-16-27)31-21-29-17-12-13-18-30(29)22-31/h7,12-13,17-18,27-28,31-33,36-38,41H,1,3-4,8-11,14-16,19-24H2,2,5-6H3
InChIKeyFNLSJCNUKIBUHX-UHFFFAOYSA-N
MW597.88 g/mol
LogP8.40
Rot. Bonds17

About 1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione

1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione (PubChem CID 142109743) has the molecular formula C40H55NO3 and a molecular weight of 597.88 g/mol. Its IUPAC name is 1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione.

Molecular Properties

Compound Name1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione
PubChem CID142109743
Molecular FormulaC40H55NO3
Molecular Weight597.88 g/mol
Exact Mass597.42
IUPAC Name1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione
SMILESC=CCCC(=O)C(=C)C(CCC)CC(=O)C1C(C(=O)C(NC(=C)CC2CCCC2)C2Cc3ccccc3C2)CC2C1C2(C)C
InChIInChI=1S/C40H55NO3/c1-7-9-19-34(42)26(4)28(14-8-2)23-35(43)36-32(24-33-37(36)40(33,5)6)39(44)38(41-25(3)20-27-15-10-11-16-27)31-21-29-17-12-13-18-30(29)22-31/h7,12-13,17-18,27-28,31-33,36-38,41H,1,3-4,8-11,14-16,19-24H2,2,5-6H3
InChIKeyFNLSJCNUKIBUHX-UHFFFAOYSA-N
XLogP8.40
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.88
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione with MolForge

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Related Compounds

1-[(2R,5R)-3-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(4,4-dimethylpent-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-prop-2-enylnon-8-ene-1,5-dione
CID 89086983
N-[1-(2,3-dihydro-1H-inden-2-yl)-2-[2-(4-hydroxy-4-methyl-5-oxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 142110343
3-but-3-enyl-1-[3-[(2R)-2-(cyclohexylmethyl)-3-[(2-methylpropan-2-yl)oxy]but-3-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidenenon-8-ene-1,5-dione
CID 142268412
tert-butyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1S,2R,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]carbamate
CID 58769799
3-[2-[[3-[2-cyclohexyl-2-(3-phenylprop-1-en-2-ylamino)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]methoxy]ethyl]-2-methylidenehexanamide
CID 142109749
1-[3-[2-(2,3-dihydro-1H-inden-2-yl)-4-(3-methylbutan-2-yloxy)pent-4-enoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexane-1,5-dione
CID 142109866
1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate
CID 160985347
5-[3-(2-tert-butyl-6,6-dimethyl-4-oxooctanoyl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2-methylidene-5-oxopentanamide
CID 142110082
1-[3-(3-cyclopentylbut-1-en-2-yl)-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylhexan-1-one;ethane;methane;5-methyltricyclo[3.3.0.01,3]octane;pent-4-en-1-ol;hydrate
CID 142268589
5-[(1S,2R,3R,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 162302749
cyclopropylmethyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 59115389
cyclopropylmethyl N-[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58606009

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione?
The IUPAC name of 1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione (CID 142109743) is 1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione.
What is the SMILES notation for 1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione?
The canonical SMILES for 1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione is C=CCCC(=O)C(=C)C(CCC)CC(=O)C1C(C(=O)C(NC(=C)CC2CCCC2)C2Cc3ccccc3C2)CC2C1C2(C)C.
What is the InChIKey of 1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione?
The InChIKey is FNLSJCNUKIBUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55NO3/c1-7-9-19-34(42)26(4)28(14-8-2)23-35(43)36-32(24-33-37(36)40(33,5)6)39(44)38(41-25(3)20-27-15-10-11-16-27)31-21-29-17-12-13-18-30(29)22-31/h7,12-13,17-18,27-28,31-33,36-38,41H,1,3-4,8-11,14-16,19-24H2,2,5-6H3.
What are the key properties of 1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione?
1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione has a molecular weight of 597.88 g/mol, XLogP of 8.40, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-cyclopentylprop-1-en-2-ylamino)-2-(2,3-dihydro-1H-inden-2-yl)acetyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-4-methylidene-3-propylnon-8-ene-1,5-dione is sourced from PubChem (CID 142109743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).