ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate

C29H36N4O6 — CID 118857843

IUPACethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H36N4O6/c1-5-38-26(35)23-18-32(15-16-33-25(34)22-11-6-7-12-24(22)31-27(33)36)14-13-21(23)19-9-8-10-20(17-19)30-28(37)39-29(2,3)4/h6-12,17,21,23H,5,13-16,18H2,1-4H3,(H,30,37)(H,31,36)/t21-,23-/m1/s1
InChIKeyBQSDARJIKRWRGU-FYYLOGMGSA-N
MW536.63 g/mol
LogP3.71
Rot. Bonds7

About ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate

ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate (PubChem CID 118857843) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate
PubChem CID118857843
Molecular FormulaC29H36N4O6
Molecular Weight536.63 g/mol
Exact Mass536.26
IUPAC Nameethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H36N4O6/c1-5-38-26(35)23-18-32(15-16-33-25(34)22-11-6-7-12-24(22)31-27(33)36)14-13-21(23)19-9-8-10-20(17-19)30-28(37)39-29(2,3)4/h6-12,17,21,23H,5,13-16,18H2,1-4H3,(H,30,37)(H,31,36)/t21-,23-/m1/s1
InChIKeyBQSDARJIKRWRGU-FYYLOGMGSA-N
XLogP3.71
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(3-fluorophenyl)piperidine-3-carboxylate
CID 118857832
1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid
CID 118691476
ethyl (3R,4R)-4-(3,4-dimethylphenyl)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylate
CID 157222334
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[4-(1-hydroxyethyl)phenyl]piperidine-3-carboxylate
CID 118857839
ethyl (3R,4R)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(2,3,4,5-tetramethylphenyl)piperidine-3-carboxylate
CID 118857800
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-(1H-pyrrol-2-yl)piperidine-3-carboxylate
CID 118700662
4-[3-(dimethylamino)phenyl]-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidine-3-carboxylic acid
CID 118691406
ethyl 1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 145011249
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 118857855
1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-pyridin-4-ylpiperidine-3-carboxylic acid
CID 118691513
[3-[3-carboxy-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]piperidin-4-yl]phenyl]imino-iminoazanium
CID 118691526
tert-butyl N-[3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]carbamate
CID 118998315

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate (CID 118857843) is ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate?
The InChIKey is BQSDARJIKRWRGU-FYYLOGMGSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-5-38-26(35)23-18-32(15-16-33-25(34)22-11-6-7-12-24(22)31-27(33)36)14-13-21(23)19-9-8-10-20(17-19)30-28(37)39-29(2,3)4/h6-12,17,21,23H,5,13-16,18H2,1-4H3,(H,30,37)(H,31,36)/t21-,23-/m1/s1.
What are the key properties of ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate?
ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-1-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 118857843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).