N-(3,4-dichlorophenyl)-4-[1-hydroxy-2-(2-methylspiro[1,2,3a,4-tetrahydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxamide

C27H36Cl2N4O2 — CID 71045466

IUPACN-(3,4-dichlorophenyl)-4-[1-hydroxy-2-(2-methylspiro[1,2,3a,4-tetrahydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxamide
SMILESCC1NC2=CC=CCC2C12CCN(CC(O)C1CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC1)CC2
InChIInChI=1S/C27H36Cl2N4O2/c1-18-27(21-4-2-3-5-24(21)30-18)10-14-32(15-11-27)17-25(34)19-8-12-33(13-9-19)26(35)31-20-6-7-22(28)23(29)16-20/h2-3,5-7,16,18-19,21,25,30,34H,4,8-15,17H2,1H3,(H,31,35)
InChIKeyDCWXYOJZNBFZJI-UHFFFAOYSA-N
MW519.52 g/mol
LogP5.13
Rot. Bonds4

About N-(3,4-dichlorophenyl)-4-[1-hydroxy-2-(2-methylspiro[1,2,3a,4-tetrahydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxamide

N-(3,4-dichlorophenyl)-4-[1-hydroxy-2-(2-methylspiro[1,2,3a,4-tetrahydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxamide (PubChem CID 71045466) has the molecular formula C27H36Cl2N4O2 and a molecular weight of 519.52 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[1-hydroxy-2-(2-methylspiro[1,2,3a,4-tetrahydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[1-hydroxy-2-(2-methylspiro[1,2,3a,4-tetrahydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxamide
PubChem CID71045466
Molecular FormulaC27H36Cl2N4O2
Molecular Weight519.52 g/mol
Exact Mass518.22
IUPAC NameN-(3,4-dichlorophenyl)-4-[1-hydroxy-2-(2-methylspiro[1,2,3a,4-tetrahydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxamide
SMILESCC1NC2=CC=CCC2C12CCN(CC(O)C1CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC1)CC2
InChIInChI=1S/C27H36Cl2N4O2/c1-18-27(21-4-2-3-5-24(21)30-18)10-14-32(15-11-27)17-25(34)19-8-12-33(13-9-19)26(35)31-20-6-7-22(28)23(29)16-20/h2-3,5-7,16,18-19,21,25,30,34H,4,8-15,17H2,1H3,(H,31,35)
InChIKeyDCWXYOJZNBFZJI-UHFFFAOYSA-N
XLogP5.13
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxamide
CID 58280338
N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carboxamide
CID 1249136
4-amino-N-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxamide
CID 79867440
[(2R,3R)-1-[4-[(3,4-dichlorophenyl)carbamoyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]azanium
CID 6961768
N-(3-chloro-4-propoxyphenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111424834
N-(3,4-dichlorophenyl)-4-hydroxy-4-[1-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxamide
CID 58950857
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585
4-(cyanomethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 60971116
N-(4-chloro-3-methylphenyl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide
CID 72853230
N-(3-chlorophenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 103655893
N-(3,4-dichlorophenyl)-4-(2-methylpyrimidin-4-yl)oxypiperidine-1-carboxamide
CID 121162726
N-(3-chlorophenyl)-4-propan-2-ylpiperidine-1-carboxamide
CID 59001093

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[1-hydroxy-2-(2-methylspiro[1,2,3a,4-tetrahydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[1-hydroxy-2-(2-methylspiro[1,2,3a,4-tetrahydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxamide (CID 71045466) is N-(3,4-dichlorophenyl)-4-[1-hydroxy-2-(2-methylspiro[1,2,3a,4-tetrahydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[1-hydroxy-2-(2-methylspiro[1,2,3a,4-tetrahydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[1-hydroxy-2-(2-methylspiro[1,2,3a,4-tetrahydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxamide is CC1NC2=CC=CCC2C12CCN(CC(O)C1CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC1)CC2.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[1-hydroxy-2-(2-methylspiro[1,2,3a,4-tetrahydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxamide?
The InChIKey is DCWXYOJZNBFZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36Cl2N4O2/c1-18-27(21-4-2-3-5-24(21)30-18)10-14-32(15-11-27)17-25(34)19-8-12-33(13-9-19)26(35)31-20-6-7-22(28)23(29)16-20/h2-3,5-7,16,18-19,21,25,30,34H,4,8-15,17H2,1H3,(H,31,35).
What are the key properties of N-(3,4-dichlorophenyl)-4-[1-hydroxy-2-(2-methylspiro[1,2,3a,4-tetrahydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxamide?
N-(3,4-dichlorophenyl)-4-[1-hydroxy-2-(2-methylspiro[1,2,3a,4-tetrahydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxamide has a molecular weight of 519.52 g/mol, XLogP of 5.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-[1-hydroxy-2-(2-methylspiro[1,2,3a,4-tetrahydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 71045466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).