N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-(2-methylpropoxy)methyl]formamide

C25H40N2O3 — CID 57257194

IUPACN-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-(2-methylpropoxy)methyl]formamide
SMILESCC(C)COC(NC=O)C1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C25H40N2O3/c1-16(2)14-30-23(26-15-28)20-8-7-18-17-6-9-21-25(4,13-11-22(29)27(21)5)19(17)10-12-24(18,20)3/h11,13,15-21,23H,6-10,12,14H2,1-5H3,(H,26,28)/t17-,18-,19+,20?,21?,23?,24-,25+/m0/s1
InChIKeyFCCNCPXQPYFVPD-NBLUMGQWSA-N
MW416.61 g/mol
LogP3.99
Rot. Bonds6

About N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-(2-methylpropoxy)methyl]formamide

N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-(2-methylpropoxy)methyl]formamide (PubChem CID 57257194) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-(2-methylpropoxy)methyl]formamide.

Molecular Properties

Compound NameN-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-(2-methylpropoxy)methyl]formamide
PubChem CID57257194
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC NameN-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-(2-methylpropoxy)methyl]formamide
SMILESCC(C)COC(NC=O)C1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C25H40N2O3/c1-16(2)14-30-23(26-15-28)20-8-7-18-17-6-9-21-25(4,13-11-22(29)27(21)5)19(17)10-12-24(18,20)3/h11,13,15-21,23H,6-10,12,14H2,1-5H3,(H,26,28)/t17-,18-,19+,20?,21?,23?,24-,25+/m0/s1
InChIKeyFCCNCPXQPYFVPD-NBLUMGQWSA-N
XLogP3.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-(2-methylpropoxy)methyl]formamide with MolForge

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Related Compounds

[[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-acetamidomethyl] acetate
CID 67602491
(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(3-methylbutanoyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 118718208
2-[(1S,3aS,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-hydroxyacetic acid
CID 58772598
N-[1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-2-propan-2-ylsulfanylacetamide
CID 57101870
N-[1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]octadecanamide
CID 67614223
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-N-(2-methylpropyl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 57033704
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(1-pyrimidin-2-ylbutan-2-yl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 67618649
N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-4-bromobutanamide
CID 11259491
N,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 22953163
methyl 9-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]methylamino]-9-oxononanoate
CID 67614115
1-[(1S,5aR,9aR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-3-ethylurea
CID 69195777
2-methoxyethyl N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]carbamate
CID 59691355

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-(2-methylpropoxy)methyl]formamide?
The IUPAC name of N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-(2-methylpropoxy)methyl]formamide (CID 57257194) is N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-(2-methylpropoxy)methyl]formamide.
What is the SMILES notation for N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-(2-methylpropoxy)methyl]formamide?
The canonical SMILES for N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-(2-methylpropoxy)methyl]formamide is CC(C)COC(NC=O)C1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-(2-methylpropoxy)methyl]formamide?
The InChIKey is FCCNCPXQPYFVPD-NBLUMGQWSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-16(2)14-30-23(26-15-28)20-8-7-18-17-6-9-21-25(4,13-11-22(29)27(21)5)19(17)10-12-24(18,20)3/h11,13,15-21,23H,6-10,12,14H2,1-5H3,(H,26,28)/t17-,18-,19+,20?,21?,23?,24-,25+/m0/s1.
What are the key properties of N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-(2-methylpropoxy)methyl]formamide?
N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-(2-methylpropoxy)methyl]formamide has a molecular weight of 416.61 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-(2-methylpropoxy)methyl]formamide is sourced from PubChem (CID 57257194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).