2-[4-[(1S)-2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]pyridine-4-carbonitrile

C27H35N5O — CID 45481079

IUPAC2-[4-[(1S)-2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]pyridine-4-carbonitrile
SMILESCc1ccc2c(c1)NCC21CCN(C[C@@H](O)C2CCN(c3cc(C#N)ccn3)CC2)CC1C
InChIInChI=1S/C27H35N5O/c1-19-3-4-23-24(13-19)30-18-27(23)8-12-31(16-20(27)2)17-25(33)22-6-10-32(11-7-22)26-14-21(15-28)5-9-29-26/h3-5,9,13-14,20,22,25,30,33H,6-8,10-12,16-18H2,1-2H3/t20?,25-,27?/m1/s1
InChIKeyNNHOKWHGUQVATC-MFXVKMIXSA-N
MW445.61 g/mol
LogP3.54
Rot. Bonds4

About 2-[4-[(1S)-2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]pyridine-4-carbonitrile

2-[4-[(1S)-2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]pyridine-4-carbonitrile (PubChem CID 45481079) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[4-[(1S)-2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(1S)-2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]pyridine-4-carbonitrile
PubChem CID45481079
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name2-[4-[(1S)-2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]pyridine-4-carbonitrile
SMILESCc1ccc2c(c1)NCC21CCN(C[C@@H](O)C2CCN(c3cc(C#N)ccn3)CC2)CC1C
InChIInChI=1S/C27H35N5O/c1-19-3-4-23-24(13-19)30-18-27(23)8-12-31(16-20(27)2)17-25(33)22-6-10-32(11-7-22)26-14-21(15-28)5-9-29-26/h3-5,9,13-14,20,22,25,30,33H,6-8,10-12,16-18H2,1-2H3/t20?,25-,27?/m1/s1
InChIKeyNNHOKWHGUQVATC-MFXVKMIXSA-N
XLogP3.54
TPSA75.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(1S)-2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]pyridine-4-carbonitrile (CID 45481079) is 2-[4-[(1S)-2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(1S)-2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(1S)-2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]pyridine-4-carbonitrile is Cc1ccc2c(c1)NCC21CCN(C[C@@H](O)C2CCN(c3cc(C#N)ccn3)CC2)CC1C.
What is the InChIKey of 2-[4-[(1S)-2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]pyridine-4-carbonitrile?
The InChIKey is NNHOKWHGUQVATC-MFXVKMIXSA-N. The full InChI is InChI=1S/C27H35N5O/c1-19-3-4-23-24(13-19)30-18-27(23)8-12-31(16-20(27)2)17-25(33)22-6-10-32(11-7-22)26-14-21(15-28)5-9-29-26/h3-5,9,13-14,20,22,25,30,33H,6-8,10-12,16-18H2,1-2H3/t20?,25-,27?/m1/s1.
What are the key properties of 2-[4-[(1S)-2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]pyridine-4-carbonitrile?
2-[4-[(1S)-2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]pyridine-4-carbonitrile has a molecular weight of 445.61 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-2-(3',6-dimethylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-hydroxyethyl]piperidin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 45481079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).