4-(1-methylpyrrole-2-carbonyl)-1-[1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]piperazin-2-one

C24H29N7O2 — CID 155901387

IUPAC4-(1-methylpyrrole-2-carbonyl)-1-[1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]piperazin-2-one
SMILESCn1cccc1C(=O)N1CCN(C2CCN(Cc3ccc(-n4cncn4)cc3)CC2)C(=O)C1
InChIInChI=1S/C24H29N7O2/c1-27-10-2-3-22(27)24(33)29-13-14-30(23(32)16-29)20-8-11-28(12-9-20)15-19-4-6-21(7-5-19)31-18-25-17-26-31/h2-7,10,17-18,20H,8-9,11-16H2,1H3
InChIKeyWVDUYGHFJWZMPX-UHFFFAOYSA-N
MW447.54 g/mol
LogP1.55
Rot. Bonds5

About 4-(1-methylpyrrole-2-carbonyl)-1-[1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]piperazin-2-one

4-(1-methylpyrrole-2-carbonyl)-1-[1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]piperazin-2-one (PubChem CID 155901387) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-(1-methylpyrrole-2-carbonyl)-1-[1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]piperazin-2-one.

Molecular Properties

Compound Name4-(1-methylpyrrole-2-carbonyl)-1-[1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]piperazin-2-one
PubChem CID155901387
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name4-(1-methylpyrrole-2-carbonyl)-1-[1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]piperazin-2-one
SMILESCn1cccc1C(=O)N1CCN(C2CCN(Cc3ccc(-n4cncn4)cc3)CC2)C(=O)C1
InChIInChI=1S/C24H29N7O2/c1-27-10-2-3-22(27)24(33)29-13-14-30(23(32)16-29)20-8-11-28(12-9-20)15-19-4-6-21(7-5-19)31-18-25-17-26-31/h2-7,10,17-18,20H,8-9,11-16H2,1H3
InChIKeyWVDUYGHFJWZMPX-UHFFFAOYSA-N
XLogP1.55
TPSA79.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrrole-2-carbonyl)-1-[1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]piperazin-2-one?
The IUPAC name of 4-(1-methylpyrrole-2-carbonyl)-1-[1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]piperazin-2-one (CID 155901387) is 4-(1-methylpyrrole-2-carbonyl)-1-[1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]piperazin-2-one.
What is the SMILES notation for 4-(1-methylpyrrole-2-carbonyl)-1-[1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]piperazin-2-one?
The canonical SMILES for 4-(1-methylpyrrole-2-carbonyl)-1-[1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]piperazin-2-one is Cn1cccc1C(=O)N1CCN(C2CCN(Cc3ccc(-n4cncn4)cc3)CC2)C(=O)C1.
What is the InChIKey of 4-(1-methylpyrrole-2-carbonyl)-1-[1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]piperazin-2-one?
The InChIKey is WVDUYGHFJWZMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-27-10-2-3-22(27)24(33)29-13-14-30(23(32)16-29)20-8-11-28(12-9-20)15-19-4-6-21(7-5-19)31-18-25-17-26-31/h2-7,10,17-18,20H,8-9,11-16H2,1H3.
What are the key properties of 4-(1-methylpyrrole-2-carbonyl)-1-[1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]piperazin-2-one?
4-(1-methylpyrrole-2-carbonyl)-1-[1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]piperazin-2-one has a molecular weight of 447.54 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyrrole-2-carbonyl)-1-[1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]piperazin-2-one is sourced from PubChem (CID 155901387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).