N-(3-cyanophenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide

C23H27N5O2 — CID 3233533

IUPACN-(3-cyanophenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide
SMILESCn1cccc1C(=O)N1CCC2(CCCN(C(=O)Nc3cccc(C#N)c3)C2)CC1
InChIInChI=1S/C23H27N5O2/c1-26-11-3-7-20(26)21(29)27-13-9-23(10-14-27)8-4-12-28(17-23)22(30)25-19-6-2-5-18(15-19)16-24/h2-3,5-7,11,15H,4,8-10,12-14,17H2,1H3,(H,25,30)
InChIKeyGEIPUZITWXAULJ-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.45
Rot. Bonds2

About N-(3-cyanophenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide

N-(3-cyanophenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide (PubChem CID 3233533) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-(3-cyanophenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide
PubChem CID3233533
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC NameN-(3-cyanophenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide
SMILESCn1cccc1C(=O)N1CCC2(CCCN(C(=O)Nc3cccc(C#N)c3)C2)CC1
InChIInChI=1S/C23H27N5O2/c1-26-11-3-7-20(26)21(29)27-13-9-23(10-14-27)8-4-12-28(17-23)22(30)25-19-6-2-5-18(15-19)16-24/h2-3,5-7,11,15H,4,8-10,12-14,17H2,1H3,(H,25,30)
InChIKeyGEIPUZITWXAULJ-UHFFFAOYSA-N
XLogP3.45
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyanophenyl)-9-(pyrazine-2-carbonyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide
CID 3233698
(5R)-N-(3-cyanophenyl)-9-(furan-2-carbonyl)-2,9-diazaspiro[4.5]decane-2-carboxamide
CID 3234690
N-(3-cyanophenyl)-7-(2-methoxyacetyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 3233668
(1-methylpyrrol-2-yl)-[(5S)-2-pyridin-4-yl-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 3235211
N-(3-cyanophenyl)-4-(dimethylamino)azepane-1-carboxamide
CID 56900491
N-(3-cyanophenyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105776
N-(3-cyanophenyl)-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 103896286
N-(3-cyanophenyl)-3,5-dimethylpiperazine-1-carboxamide
CID 63872709
N-(3-cyanophenyl)-5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxamide
CID 123772009
N-(3-cyanophenyl)-1-(pyrrolidine-1-carbonyl)imidazo[1,5-a]pyridine-3-carboxamide
CID 109068018
N-(3-cyanophenyl)-3-(3-hydroxy-3-methylpiperidin-1-yl)propanamide
CID 115873695
(1-methylpyrrol-2-yl)-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)methanone
CID 3234689

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide (CID 3233533) is N-(3-cyanophenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide is Cn1cccc1C(=O)N1CCC2(CCCN(C(=O)Nc3cccc(C#N)c3)C2)CC1.
What is the InChIKey of N-(3-cyanophenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide?
The InChIKey is GEIPUZITWXAULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-26-11-3-7-20(26)21(29)27-13-9-23(10-14-27)8-4-12-28(17-23)22(30)25-19-6-2-5-18(15-19)16-24/h2-3,5-7,11,15H,4,8-10,12-14,17H2,1H3,(H,25,30).
What are the key properties of N-(3-cyanophenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide?
N-(3-cyanophenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-9-(1-methylpyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide is sourced from PubChem (CID 3233533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).