tert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate

C32H43N3O5 — CID 144701819

IUPACtert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate
SMILESCC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2[C@H](CCC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C32H43N3O5/c1-22-23(2)35(24(3)36)29-14-12-26(33-16-18-34(19-17-33)31(38)40-32(4,5)6)20-28(29)27(22)13-15-30(37)39-21-25-10-8-7-9-11-25/h7-12,14,20,22-23,27H,13,15-19,21H2,1-6H3/t22-,23-,27+/m0/s1
InChIKeyUSKLPGMKVVKNEQ-VMODYCNZSA-N
MW549.71 g/mol
LogP5.74
Rot. Bonds6

About tert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate (PubChem CID 144701819) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is tert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate
PubChem CID144701819
Molecular FormulaC32H43N3O5
Molecular Weight549.71 g/mol
Exact Mass549.32
IUPAC Nametert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate
SMILESCC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2[C@H](CCC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C32H43N3O5/c1-22-23(2)35(24(3)36)29-14-12-26(33-16-18-34(19-17-33)31(38)40-32(4,5)6)20-28(29)27(22)13-15-30(37)39-21-25-10-8-7-9-11-25/h7-12,14,20,22-23,27H,13,15-19,21H2,1-6H3/t22-,23-,27+/m0/s1
InChIKeyUSKLPGMKVVKNEQ-VMODYCNZSA-N
XLogP5.74
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-chloro-4-(4-oxo-4-phenylmethoxybutyl)phenyl]piperazine-1-carboxylate
CID 159203012
tert-butyl 4-[(2S,3R,4R)-1-acetyl-4-(4-methoxycarbonylanilino)-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate
CID 90434708
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid
CID 165498809
tert-butyl 4-[3-[[(2S,3R,4R)-1-acetyl-6-carbamoyl-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 118660380
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate
CID 130451103
tert-butyl N-[1-[(2S,3R,4R)-1-acetyl-4-amino-2,3-dimethyl-3,4-dihydro-2H-quinolin-6-yl]piperidin-4-yl]carbamate
CID 118673169
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate
CID 142005002
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
benzyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]quinazolin-7-yl]piperazine-1-carboxylate
CID 172508951

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate (CID 144701819) is tert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate is CC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2[C@H](CCC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1C.
What is the InChIKey of tert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate?
The InChIKey is USKLPGMKVVKNEQ-VMODYCNZSA-N. The full InChI is InChI=1S/C32H43N3O5/c1-22-23(2)35(24(3)36)29-14-12-26(33-16-18-34(19-17-33)31(38)40-32(4,5)6)20-28(29)27(22)13-15-30(37)39-21-25-10-8-7-9-11-25/h7-12,14,20,22-23,27H,13,15-19,21H2,1-6H3/t22-,23-,27+/m0/s1.
What are the key properties of tert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate has a molecular weight of 549.71 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,3R,4R)-1-acetyl-2,3-dimethyl-4-(3-oxo-3-phenylmethoxypropyl)-3,4-dihydro-2H-quinolin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 144701819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).