N-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]quinolin-4a-yl]acetamide

C28H41N3O3 — CID 177381095

IUPACN-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]quinolin-4a-yl]acetamide
SMILESCC(=O)N[C@]12CCC(=O)N[C@@]1(C)CC[C@@H]1c3ccc(OCCCN4CCC[C@H]4C)cc3CC[C@H]12
InChIInChI=1S/C28H41N3O3/c1-19-6-4-15-31(19)16-5-17-34-22-8-9-23-21(18-22)7-10-25-24(23)11-13-27(3)28(25,29-20(2)32)14-12-26(33)30-27/h8-9,18-19,24-25H,4-7,10-17H2,1-3H3,(H,29,32)(H,30,33)/t19-,24-,25-,27+,28+/m1/s1
InChIKeyIUVKCQSHXJGPOB-CXUOJKITSA-N
MW467.65 g/mol
LogP3.92
Rot. Bonds6

About N-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]quinolin-4a-yl]acetamide

N-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]quinolin-4a-yl]acetamide (PubChem CID 177381095) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is N-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]quinolin-4a-yl]acetamide.

Molecular Properties

Compound NameN-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]quinolin-4a-yl]acetamide
PubChem CID177381095
Molecular FormulaC28H41N3O3
Molecular Weight467.65 g/mol
Exact Mass467.31
IUPAC NameN-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]quinolin-4a-yl]acetamide
SMILESCC(=O)N[C@]12CCC(=O)N[C@@]1(C)CC[C@@H]1c3ccc(OCCCN4CCC[C@H]4C)cc3CC[C@H]12
InChIInChI=1S/C28H41N3O3/c1-19-6-4-15-31(19)16-5-17-34-22-8-9-23-21(18-22)7-10-25-24(23)11-13-27(3)28(25,29-20(2)32)14-12-26(33)30-27/h8-9,18-19,24-25H,4-7,10-17H2,1-3H3,(H,29,32)(H,30,33)/t19-,24-,25-,27+,28+/m1/s1
InChIKeyIUVKCQSHXJGPOB-CXUOJKITSA-N
XLogP3.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]quinolin-4a-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]quinolin-4a-yl]acetamide?
The IUPAC name of N-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]quinolin-4a-yl]acetamide (CID 177381095) is N-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]quinolin-4a-yl]acetamide.
What is the SMILES notation for N-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]quinolin-4a-yl]acetamide?
The canonical SMILES for N-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]quinolin-4a-yl]acetamide is CC(=O)N[C@]12CCC(=O)N[C@@]1(C)CC[C@@H]1c3ccc(OCCCN4CCC[C@H]4C)cc3CC[C@H]12.
What is the InChIKey of N-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]quinolin-4a-yl]acetamide?
The InChIKey is IUVKCQSHXJGPOB-CXUOJKITSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-19-6-4-15-31(19)16-5-17-34-22-8-9-23-21(18-22)7-10-25-24(23)11-13-27(3)28(25,29-20(2)32)14-12-26(33)30-27/h8-9,18-19,24-25H,4-7,10-17H2,1-3H3,(H,29,32)(H,30,33)/t19-,24-,25-,27+,28+/m1/s1.
What are the key properties of N-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]quinolin-4a-yl]acetamide?
N-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]quinolin-4a-yl]acetamide has a molecular weight of 467.65 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,4bR,10bS,12aS)-12a-methyl-8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-2-oxo-3,4,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]quinolin-4a-yl]acetamide is sourced from PubChem (CID 177381095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).