2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate

C29H39N3O3 — CID 52932681

IUPAC2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@@H](NC(=O)OCC(C)C)C[C@H]1C
InChIInChI=1S/C29H39N3O3/c1-20(2)19-35-29(34)30-27-16-21(3)32(22(4)33)28-13-12-25(17-26(27)28)24-10-8-23(9-11-24)18-31-14-6-5-7-15-31/h8-13,17,20-21,27H,5-7,14-16,18-19H2,1-4H3,(H,30,34)/t21-,27+/m1/s1
InChIKeyKDDBGTIVFIFLCQ-ZBLYBZFDSA-N
MW477.65 g/mol
LogP5.91
Rot. Bonds6

About 2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate

2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 52932681) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
PubChem CID52932681
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@@H](NC(=O)OCC(C)C)C[C@H]1C
InChIInChI=1S/C29H39N3O3/c1-20(2)19-35-29(34)30-27-16-21(3)32(22(4)33)28-13-12-25(17-26(27)28)24-10-8-23(9-11-24)18-31-14-6-5-7-15-31/h8-13,17,20-21,27H,5-7,14-16,18-19H2,1-4H3,(H,30,34)/t21-,27+/m1/s1
InChIKeyKDDBGTIVFIFLCQ-ZBLYBZFDSA-N
XLogP5.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 67195867
1-[(2S,4R)-4-(4-chloroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719872
propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[6-(piperidin-1-ylmethyl)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 52933389
tert-butyl 4-[[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]piperazine-1-carboxylate
CID 67198769
1-[2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 67207683
1-[(2R,4S)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52932799
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 52935667
propan-2-yl N-[1-acetyl-6-[4-(hydroxymethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 77420025
[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 52935021
[1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 67198790
propan-2-yl N-[1-acetyl-2-methyl-6-[4-[(propan-2-ylamino)methyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 123333686
propan-2-yl N-[(2R,4S)-1-acetyl-2-methyl-6-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 52932913

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 52932681) is 2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@@H](NC(=O)OCC(C)C)C[C@H]1C.
What is the InChIKey of 2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The InChIKey is KDDBGTIVFIFLCQ-ZBLYBZFDSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-20(2)19-35-29(34)30-27-16-21(3)32(22(4)33)28-13-12-25(17-26(27)28)24-10-8-23(9-11-24)18-31-14-6-5-7-15-31/h8-13,17,20-21,27H,5-7,14-16,18-19H2,1-4H3,(H,30,34)/t21-,27+/m1/s1.
What are the key properties of 2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 477.65 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 52932681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).