benzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate

C28H39N5O3 — CID 140783806

IUPACbenzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate
SMILESCCCN1CCC(C[C@H](NC(=O)OCc2ccccc2)C(=O)N2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C28H39N5O3/c1-2-14-31-15-10-23(11-16-31)21-26(30-28(35)36-22-24-6-4-3-5-7-24)27(34)33-19-17-32(18-20-33)25-8-12-29-13-9-25/h3-9,12-13,23,26H,2,10-11,14-22H2,1H3,(H,30,35)/t26-/m0/s1
InChIKeyAGWIJZNCLHFJBK-SANMLTNESA-N
MW493.65 g/mol
LogP3.54
Rot. Bonds9

About benzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate (PubChem CID 140783806) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate
PubChem CID140783806
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Namebenzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate
SMILESCCCN1CCC(C[C@H](NC(=O)OCc2ccccc2)C(=O)N2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C28H39N5O3/c1-2-14-31-15-10-23(11-16-31)21-26(30-28(35)36-22-24-6-4-3-5-7-24)27(34)33-19-17-32(18-20-33)25-8-12-29-13-9-25/h3-9,12-13,23,26H,2,10-11,14-22H2,1H3,(H,30,35)/t26-/m0/s1
InChIKeyAGWIJZNCLHFJBK-SANMLTNESA-N
XLogP3.54
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamic acid
CID 139347387
(2S)-2-amino-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 129072550
(2S)-2-methyl-3-(1-methylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 129094175
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
2-(phenylmethoxycarbonylamino)-2-(1-phenylpiperidin-4-yl)acetic acid
CID 155209815
benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate
CID 67385153
ethyl 2-[4-[4-[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]phenyl]acetate
CID 71266252
benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 20716036
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639
benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate
CID 89449308

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate (CID 140783806) is benzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate is CCCN1CCC(C[C@H](NC(=O)OCc2ccccc2)C(=O)N2CCN(c3ccncc3)CC2)CC1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate?
The InChIKey is AGWIJZNCLHFJBK-SANMLTNESA-N. The full InChI is InChI=1S/C28H39N5O3/c1-2-14-31-15-10-23(11-16-31)21-26(30-28(35)36-22-24-6-4-3-5-7-24)27(34)33-19-17-32(18-20-33)25-8-12-29-13-9-25/h3-9,12-13,23,26H,2,10-11,14-22H2,1H3,(H,30,35)/t26-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate has a molecular weight of 493.65 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-3-(1-propylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]carbamate is sourced from PubChem (CID 140783806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).