(4-cyano-1H-pyrrol-2-yl) N-[4-(4-acetylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]carbamate

C24H30N6O3 — CID 68859060

IUPAC(4-cyano-1H-pyrrol-2-yl) N-[4-(4-acetylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]carbamate
SMILESCC(=O)N1CCN(c2ccc(NC(=O)Oc3cc(C#N)c[nH]3)c(N3CCC(C)CC3)c2)CC1
InChIInChI=1S/C24H30N6O3/c1-17-5-7-30(8-6-17)22-14-20(29-11-9-28(10-12-29)18(2)31)3-4-21(22)27-24(32)33-23-13-19(15-25)16-26-23/h3-4,13-14,16-17,26H,5-12H2,1-2H3,(H,27,32)
InChIKeyGWXSWRDZWDCJTQ-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.40
Rot. Bonds4

About (4-cyano-1H-pyrrol-2-yl) N-[4-(4-acetylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]carbamate

(4-cyano-1H-pyrrol-2-yl) N-[4-(4-acetylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]carbamate (PubChem CID 68859060) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is (4-cyano-1H-pyrrol-2-yl) N-[4-(4-acetylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]carbamate.

Molecular Properties

Compound Name(4-cyano-1H-pyrrol-2-yl) N-[4-(4-acetylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]carbamate
PubChem CID68859060
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name(4-cyano-1H-pyrrol-2-yl) N-[4-(4-acetylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]carbamate
SMILESCC(=O)N1CCN(c2ccc(NC(=O)Oc3cc(C#N)c[nH]3)c(N3CCC(C)CC3)c2)CC1
InChIInChI=1S/C24H30N6O3/c1-17-5-7-30(8-6-17)22-14-20(29-11-9-28(10-12-29)18(2)31)3-4-21(22)27-24(32)33-23-13-19(15-25)16-26-23/h3-4,13-14,16-17,26H,5-12H2,1-2H3,(H,27,32)
InChIKeyGWXSWRDZWDCJTQ-UHFFFAOYSA-N
XLogP3.40
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]-1H-pyrrole-2-carboxamide
CID 70990978
5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 11714689
4-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]-3H-pyrrole-2-carboxamide
CID 24883278
4-cyano-N-[2-(4-methylpiperidin-1-yl)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide
CID 11648537
(4-cyano-1H-pyrrol-2-yl) N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]carbamate
CID 122698803
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-cyanobenzamide
CID 57327098
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080
[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea
CID 169356268
4-methyl-3-(4-methylpiperidin-1-yl)benzonitrile
CID 79686652
3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile
CID 113460391
1-(2-cyanophenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108992543
N-[[1-(3-amino-4-cyanophenyl)piperidin-4-yl]methyl]acetamide
CID 102735880

Frequently Asked Questions

What is the IUPAC name of (4-cyano-1H-pyrrol-2-yl) N-[4-(4-acetylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]carbamate?
The IUPAC name of (4-cyano-1H-pyrrol-2-yl) N-[4-(4-acetylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]carbamate (CID 68859060) is (4-cyano-1H-pyrrol-2-yl) N-[4-(4-acetylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]carbamate.
What is the SMILES notation for (4-cyano-1H-pyrrol-2-yl) N-[4-(4-acetylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]carbamate?
The canonical SMILES for (4-cyano-1H-pyrrol-2-yl) N-[4-(4-acetylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]carbamate is CC(=O)N1CCN(c2ccc(NC(=O)Oc3cc(C#N)c[nH]3)c(N3CCC(C)CC3)c2)CC1.
What is the InChIKey of (4-cyano-1H-pyrrol-2-yl) N-[4-(4-acetylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]carbamate?
The InChIKey is GWXSWRDZWDCJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-17-5-7-30(8-6-17)22-14-20(29-11-9-28(10-12-29)18(2)31)3-4-21(22)27-24(32)33-23-13-19(15-25)16-26-23/h3-4,13-14,16-17,26H,5-12H2,1-2H3,(H,27,32).
What are the key properties of (4-cyano-1H-pyrrol-2-yl) N-[4-(4-acetylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]carbamate?
(4-cyano-1H-pyrrol-2-yl) N-[4-(4-acetylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]carbamate has a molecular weight of 450.54 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-1H-pyrrol-2-yl) N-[4-(4-acetylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]carbamate is sourced from PubChem (CID 68859060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).