4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide

C25H35Cl2N5O2 — CID 11049450

IUPAC4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIInChI=1S/C25H35Cl2N5O2/c26-21-4-3-19(13-22(21)27)25(6-5-23(33)32(17-25)14-18-1-2-18)7-8-29-15-20(16-29)30-9-11-31(12-10-30)24(28)34/h3-4,13,18,20H,1-2,5-12,14-17H2,(H2,28,34)/t25-/m1/s1
InChIKeyBGDPOOZYXVGESF-RUZDIDTESA-N
MW508.49 g/mol
LogP3.03
Rot. Bonds7

About 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide

4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide (PubChem CID 11049450) has the molecular formula C25H35Cl2N5O2 and a molecular weight of 508.49 g/mol. Its IUPAC name is 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide
PubChem CID11049450
Molecular FormulaC25H35Cl2N5O2
Molecular Weight508.49 g/mol
Exact Mass507.22
IUPAC Name4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIInChI=1S/C25H35Cl2N5O2/c26-21-4-3-19(13-22(21)27)25(6-5-23(33)32(17-25)14-18-1-2-18)7-8-29-15-20(16-29)30-9-11-31(12-10-30)24(28)34/h3-4,13,18,20H,1-2,5-12,14-17H2,(H2,28,34)/t25-/m1/s1
InChIKeyBGDPOOZYXVGESF-RUZDIDTESA-N
XLogP3.03
TPSA73.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-1-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-5-[2-[3-(4-ethoxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
CID 11038500
4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperidine-1-sulfonamide
CID 102007115
1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
CID 11827396
1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde
CID 161134254
(5S)-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]-1-pyridin-2-ylpiperidin-2-one
CID 58649183
4-[1-[2-[(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide
CID 54514752
(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidine-2,6-dione
CID 54213994
5-(3,4-dichlorophenyl)-1-(6-methyl-2-pyridinyl)-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
CID 22061319
(5S)-5-(3,4-dichlorophenyl)-1-(6-methyl-2-pyridinyl)-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
CID 58649164
5-(3,4-dichlorophenyl)-1-[6-(dimethylamino)-2-pyridinyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
CID 22061369
N-[1-[2-[3-(3,4-dichlorophenyl)-6-oxo-1-pyridin-2-ylpiperidin-3-yl]ethyl]pyrrolidin-3-yl]-N-methylacetamide
CID 21030043
1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 54025867

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide (CID 11049450) is 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide is NC(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1.
What is the InChIKey of 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide?
The InChIKey is BGDPOOZYXVGESF-RUZDIDTESA-N. The full InChI is InChI=1S/C25H35Cl2N5O2/c26-21-4-3-19(13-22(21)27)25(6-5-23(33)32(17-25)14-18-1-2-18)7-8-29-15-20(16-29)30-9-11-31(12-10-30)24(28)34/h3-4,13,18,20H,1-2,5-12,14-17H2,(H2,28,34)/t25-/m1/s1.
What are the key properties of 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide?
4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide has a molecular weight of 508.49 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 11049450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).