propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate

C24H36N6O3 — CID 90364313

IUPACpropan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(-c3cn(CCCNC(C)C)nn3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H36N6O3/c1-15(2)25-10-7-11-29-14-22(27-28-29)19-8-9-23-20(13-19)21(26-24(32)33-16(3)4)12-17(5)30(23)18(6)31/h8-9,13-17,21,25H,7,10-12H2,1-6H3,(H,26,32)/t17-,21+/m0/s1
InChIKeyIXHIMIIWVNJVPN-LAUBAEHRSA-N
MW456.59 g/mol
LogP3.65
Rot. Bonds8

About propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate

propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 90364313) has the molecular formula C24H36N6O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
PubChem CID90364313
Molecular FormulaC24H36N6O3
Molecular Weight456.59 g/mol
Exact Mass456.28
IUPAC Namepropan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(=O)N1c2ccc(-c3cn(CCCNC(C)C)nn3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C24H36N6O3/c1-15(2)25-10-7-11-29-14-22(27-28-29)19-8-9-23-20(13-19)21(26-24(32)33-16(3)4)12-17(5)30(23)18(6)31/h8-9,13-17,21,25H,7,10-12H2,1-6H3,(H,26,32)/t17-,21+/m0/s1
InChIKeyIXHIMIIWVNJVPN-LAUBAEHRSA-N
XLogP3.65
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 52934099
formic acid;propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-[3-(dimethylamino)propyl]triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 159192880
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-[(2S,4R)-1-acetyl-2-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 52935022
2-[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazol-1-yl]acetic acid
CID 52934562
propan-2-yl N-[1-acetyl-6-[1-(2-aminoethyl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 75964764
propan-2-yl N-[1-acetyl-6-[4-(hydroxymethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 77420025
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
2-[4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]acetate
CID 140591772
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-thiophen-3-yl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141504
4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 52935882
tert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate
CID 52934788

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 90364313) is propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is CC(=O)N1c2ccc(-c3cn(CCCNC(C)C)nn3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The InChIKey is IXHIMIIWVNJVPN-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H36N6O3/c1-15(2)25-10-7-11-29-14-22(27-28-29)19-8-9-23-20(13-19)21(26-24(32)33-16(3)4)12-17(5)30(23)18(6)31/h8-9,13-17,21,25H,7,10-12H2,1-6H3,(H,26,32)/t17-,21+/m0/s1.
What are the key properties of propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate?
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 456.59 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[1-[3-(propan-2-ylamino)propyl]triazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 90364313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).