[4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]piperidin-1-yl] N-(2-hydroxyethyl)carbamate

C26H34N6O4 — CID 68857862

IUPAC[4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]piperidin-1-yl] N-(2-hydroxyethyl)carbamate
SMILESCC1CCN(c2cc(C3CCN(OC(=O)NCCO)CC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIInChI=1S/C26H34N6O4/c1-18-4-9-31(10-5-18)24-15-21(20-6-11-32(12-7-20)36-26(35)28-8-13-33)2-3-22(24)30-25(34)23-14-19(16-27)17-29-23/h2-3,14-15,17-18,20,29,33H,4-13H2,1H3,(H,28,35)(H,30,34)
InChIKeyGIJKOZWSZGEWMZ-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.19
Rot. Bonds7

About [4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]piperidin-1-yl] N-(2-hydroxyethyl)carbamate

[4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]piperidin-1-yl] N-(2-hydroxyethyl)carbamate (PubChem CID 68857862) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is [4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]piperidin-1-yl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]piperidin-1-yl] N-(2-hydroxyethyl)carbamate
PubChem CID68857862
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Name[4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]piperidin-1-yl] N-(2-hydroxyethyl)carbamate
SMILESCC1CCN(c2cc(C3CCN(OC(=O)NCCO)CC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIInChI=1S/C26H34N6O4/c1-18-4-9-31(10-5-18)24-15-21(20-6-11-32(12-7-20)36-26(35)28-8-13-33)2-3-22(24)30-25(34)23-14-19(16-27)17-29-23/h2-3,14-15,17-18,20,29,33H,4-13H2,1H3,(H,28,35)(H,30,34)
InChIKeyGIJKOZWSZGEWMZ-UHFFFAOYSA-N
XLogP3.19
TPSA133.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]piperidin-1-yl] N-(2-hydroxyethyl)carbamate?
The IUPAC name of [4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]piperidin-1-yl] N-(2-hydroxyethyl)carbamate (CID 68857862) is [4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]piperidin-1-yl] N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for [4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]piperidin-1-yl] N-(2-hydroxyethyl)carbamate?
The canonical SMILES for [4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]piperidin-1-yl] N-(2-hydroxyethyl)carbamate is CC1CCN(c2cc(C3CCN(OC(=O)NCCO)CC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1.
What is the InChIKey of [4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]piperidin-1-yl] N-(2-hydroxyethyl)carbamate?
The InChIKey is GIJKOZWSZGEWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-18-4-9-31(10-5-18)24-15-21(20-6-11-32(12-7-20)36-26(35)28-8-13-33)2-3-22(24)30-25(34)23-14-19(16-27)17-29-23/h2-3,14-15,17-18,20,29,33H,4-13H2,1H3,(H,28,35)(H,30,34).
What are the key properties of [4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]piperidin-1-yl] N-(2-hydroxyethyl)carbamate?
[4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]piperidin-1-yl] N-(2-hydroxyethyl)carbamate has a molecular weight of 494.60 g/mol, XLogP of 3.19, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4-methylpiperidin-1-yl)phenyl]piperidin-1-yl] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 68857862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).