(1R)-1'-[(1S,2R)-1-[(4-aminocyclohexanecarbonyl)amino]-2-(1H-indol-3-yl)propyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide

C34H45N5O2 — CID 163901955

IUPAC(1R)-1'-[(1S,2R)-1-[(4-aminocyclohexanecarbonyl)amino]-2-(1H-indol-3-yl)propyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
SMILESC[C@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)C1CCC(N)CC1)N1CCC2(CC1)C[C@@H](C(=O)N(C)C)c1ccccc12
InChIInChI=1S/C34H45N5O2/c1-22(28-21-36-30-11-7-5-9-26(28)30)31(37-32(40)23-12-14-24(35)15-13-23)39-18-16-34(17-19-39)20-27(33(41)38(2)3)25-8-4-6-10-29(25)34/h4-11,21-24,27,31,36H,12-20,35H2,1-3H3,(H,37,40)/t22-,23?,24?,27-,31+/m1/s1
InChIKeyQKPTYQUNUGEDFK-ULMVJINXSA-N
MW555.77 g/mol
LogP4.84
Rot. Bonds6

About (1R)-1'-[(1S,2R)-1-[(4-aminocyclohexanecarbonyl)amino]-2-(1H-indol-3-yl)propyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide

(1R)-1'-[(1S,2R)-1-[(4-aminocyclohexanecarbonyl)amino]-2-(1H-indol-3-yl)propyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide (PubChem CID 163901955) has the molecular formula C34H45N5O2 and a molecular weight of 555.77 g/mol. Its IUPAC name is (1R)-1'-[(1S,2R)-1-[(4-aminocyclohexanecarbonyl)amino]-2-(1H-indol-3-yl)propyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide.

Molecular Properties

Compound Name(1R)-1'-[(1S,2R)-1-[(4-aminocyclohexanecarbonyl)amino]-2-(1H-indol-3-yl)propyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
PubChem CID163901955
Molecular FormulaC34H45N5O2
Molecular Weight555.77 g/mol
Exact Mass555.36
IUPAC Name(1R)-1'-[(1S,2R)-1-[(4-aminocyclohexanecarbonyl)amino]-2-(1H-indol-3-yl)propyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
SMILESC[C@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)C1CCC(N)CC1)N1CCC2(CC1)C[C@@H](C(=O)N(C)C)c1ccccc12
InChIInChI=1S/C34H45N5O2/c1-22(28-21-36-30-11-7-5-9-26(28)30)31(37-32(40)23-12-14-24(35)15-13-23)39-18-16-34(17-19-39)20-27(33(41)38(2)3)25-8-4-6-10-29(25)34/h4-11,21-24,27,31,36H,12-20,35H2,1-3H3,(H,37,40)/t22-,23?,24?,27-,31+/m1/s1
InChIKeyQKPTYQUNUGEDFK-ULMVJINXSA-N
XLogP4.84
TPSA94.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.77
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1R)-1'-[(1S,2R)-1-[(4-aminocyclohexanecarbonyl)amino]-2-(1H-indol-3-yl)propyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1'-[(1S,2R)-1-[(4-aminocyclohexanecarbonyl)amino]-2-(1H-indol-3-yl)propyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide?
The IUPAC name of (1R)-1'-[(1S,2R)-1-[(4-aminocyclohexanecarbonyl)amino]-2-(1H-indol-3-yl)propyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide (CID 163901955) is (1R)-1'-[(1S,2R)-1-[(4-aminocyclohexanecarbonyl)amino]-2-(1H-indol-3-yl)propyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide.
What is the SMILES notation for (1R)-1'-[(1S,2R)-1-[(4-aminocyclohexanecarbonyl)amino]-2-(1H-indol-3-yl)propyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide?
The canonical SMILES for (1R)-1'-[(1S,2R)-1-[(4-aminocyclohexanecarbonyl)amino]-2-(1H-indol-3-yl)propyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide is C[C@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)C1CCC(N)CC1)N1CCC2(CC1)C[C@@H](C(=O)N(C)C)c1ccccc12.
What is the InChIKey of (1R)-1'-[(1S,2R)-1-[(4-aminocyclohexanecarbonyl)amino]-2-(1H-indol-3-yl)propyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide?
The InChIKey is QKPTYQUNUGEDFK-ULMVJINXSA-N. The full InChI is InChI=1S/C34H45N5O2/c1-22(28-21-36-30-11-7-5-9-26(28)30)31(37-32(40)23-12-14-24(35)15-13-23)39-18-16-34(17-19-39)20-27(33(41)38(2)3)25-8-4-6-10-29(25)34/h4-11,21-24,27,31,36H,12-20,35H2,1-3H3,(H,37,40)/t22-,23?,24?,27-,31+/m1/s1.
What are the key properties of (1R)-1'-[(1S,2R)-1-[(4-aminocyclohexanecarbonyl)amino]-2-(1H-indol-3-yl)propyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide?
(1R)-1'-[(1S,2R)-1-[(4-aminocyclohexanecarbonyl)amino]-2-(1H-indol-3-yl)propyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide has a molecular weight of 555.77 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1'-[(1S,2R)-1-[(4-aminocyclohexanecarbonyl)amino]-2-(1H-indol-3-yl)propyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 163901955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).