(2R)-1-acetyl-N-(8-chloro-1'-phenylspiro[chromene-2,4'-piperidine]-6-yl)piperidine-2-carboxamide

C27H30ClN3O3 — CID 142522194

IUPAC(2R)-1-acetyl-N-(8-chloro-1'-phenylspiro[chromene-2,4'-piperidine]-6-yl)piperidine-2-carboxamide
SMILESCC(=O)N1CCCC[C@@H]1C(=O)Nc1cc(Cl)c2c(c1)C=CC1(CCN(c3ccccc3)CC1)O2
InChIInChI=1S/C27H30ClN3O3/c1-19(32)31-14-6-5-9-24(31)26(33)29-21-17-20-10-11-27(34-25(20)23(28)18-21)12-15-30(16-13-27)22-7-3-2-4-8-22/h2-4,7-8,10-11,17-18,24H,5-6,9,12-16H2,1H3,(H,29,33)/t24-/m1/s1
InChIKeyDSVVUBOQMDOVHK-XMMPIXPASA-N
MW480.01 g/mol
LogP5.12
Rot. Bonds3

About (2R)-1-acetyl-N-(8-chloro-1'-phenylspiro[chromene-2,4'-piperidine]-6-yl)piperidine-2-carboxamide

(2R)-1-acetyl-N-(8-chloro-1'-phenylspiro[chromene-2,4'-piperidine]-6-yl)piperidine-2-carboxamide (PubChem CID 142522194) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is (2R)-1-acetyl-N-(8-chloro-1'-phenylspiro[chromene-2,4'-piperidine]-6-yl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-acetyl-N-(8-chloro-1'-phenylspiro[chromene-2,4'-piperidine]-6-yl)piperidine-2-carboxamide
PubChem CID142522194
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC Name(2R)-1-acetyl-N-(8-chloro-1'-phenylspiro[chromene-2,4'-piperidine]-6-yl)piperidine-2-carboxamide
SMILESCC(=O)N1CCCC[C@@H]1C(=O)Nc1cc(Cl)c2c(c1)C=CC1(CCN(c3ccccc3)CC1)O2
InChIInChI=1S/C27H30ClN3O3/c1-19(32)31-14-6-5-9-24(31)26(33)29-21-17-20-10-11-27(34-25(20)23(28)18-21)12-15-30(16-13-27)22-7-3-2-4-8-22/h2-4,7-8,10-11,17-18,24H,5-6,9,12-16H2,1H3,(H,29,33)/t24-/m1/s1
InChIKeyDSVVUBOQMDOVHK-XMMPIXPASA-N
XLogP5.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-N-[3-fluoro-4-(1-phenylpiperidin-4-yl)oxyphenyl]piperidine-2-carboxamide
CID 137455203
(2S)-1-acetyl-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
CID 91903420
(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455293
(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455285
1-acetyl-N-[(4-chlorophenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 78798467
N-(3,5-dichlorophenyl)-1-phenylpiperidine-4-carboxamide
CID 17152302
1-acetyl-N-(5-chloro-2-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
CID 78798756
2-[2-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]acetic acid
CID 119353114
1-(2,2-dimethylpropanoyl)-N-(3,4,5-trichlorophenyl)pyrrolidine-2-carboxamide
CID 100972177
(2S)-1-acetyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 784723
1-phenyl-N-(2,4,5-trichlorophenyl)piperidine-4-carboxamide
CID 17152279
N-(3,4-dichlorophenyl)-1-(2-methylsulfanylpropanoyl)piperidine-2-carboxamide
CID 55690843

Frequently Asked Questions

What is the IUPAC name of (2R)-1-acetyl-N-(8-chloro-1'-phenylspiro[chromene-2,4'-piperidine]-6-yl)piperidine-2-carboxamide?
The IUPAC name of (2R)-1-acetyl-N-(8-chloro-1'-phenylspiro[chromene-2,4'-piperidine]-6-yl)piperidine-2-carboxamide (CID 142522194) is (2R)-1-acetyl-N-(8-chloro-1'-phenylspiro[chromene-2,4'-piperidine]-6-yl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-1-acetyl-N-(8-chloro-1'-phenylspiro[chromene-2,4'-piperidine]-6-yl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-1-acetyl-N-(8-chloro-1'-phenylspiro[chromene-2,4'-piperidine]-6-yl)piperidine-2-carboxamide is CC(=O)N1CCCC[C@@H]1C(=O)Nc1cc(Cl)c2c(c1)C=CC1(CCN(c3ccccc3)CC1)O2.
What is the InChIKey of (2R)-1-acetyl-N-(8-chloro-1'-phenylspiro[chromene-2,4'-piperidine]-6-yl)piperidine-2-carboxamide?
The InChIKey is DSVVUBOQMDOVHK-XMMPIXPASA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-19(32)31-14-6-5-9-24(31)26(33)29-21-17-20-10-11-27(34-25(20)23(28)18-21)12-15-30(16-13-27)22-7-3-2-4-8-22/h2-4,7-8,10-11,17-18,24H,5-6,9,12-16H2,1H3,(H,29,33)/t24-/m1/s1.
What are the key properties of (2R)-1-acetyl-N-(8-chloro-1'-phenylspiro[chromene-2,4'-piperidine]-6-yl)piperidine-2-carboxamide?
(2R)-1-acetyl-N-(8-chloro-1'-phenylspiro[chromene-2,4'-piperidine]-6-yl)piperidine-2-carboxamide has a molecular weight of 480.01 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-acetyl-N-(8-chloro-1'-phenylspiro[chromene-2,4'-piperidine]-6-yl)piperidine-2-carboxamide is sourced from PubChem (CID 142522194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).