4-(5-methylcyclopenta-1,3-diene-1-carbonyl)-N-[1-[4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperazine-1-carboxamide

C28H37N5O3 — CID 86766400

IUPAC4-(5-methylcyclopenta-1,3-diene-1-carbonyl)-N-[1-[4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperazine-1-carboxamide
SMILESCC1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(C(=O)N4CCCC4)cc3)CC2)CC1
InChIInChI=1S/C28H37N5O3/c1-21-5-4-6-25(21)27(35)32-17-19-33(20-18-32)28(36)29-23-11-15-30(16-12-23)24-9-7-22(8-10-24)26(34)31-13-2-3-14-31/h4-10,21,23H,2-3,11-20H2,1H3,(H,29,36)
InChIKeyWBBZBNDGTMIPPR-UHFFFAOYSA-N
MW491.64 g/mol
LogP2.88
Rot. Bonds4

About 4-(5-methylcyclopenta-1,3-diene-1-carbonyl)-N-[1-[4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperazine-1-carboxamide

4-(5-methylcyclopenta-1,3-diene-1-carbonyl)-N-[1-[4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperazine-1-carboxamide (PubChem CID 86766400) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 4-(5-methylcyclopenta-1,3-diene-1-carbonyl)-N-[1-[4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5-methylcyclopenta-1,3-diene-1-carbonyl)-N-[1-[4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperazine-1-carboxamide
PubChem CID86766400
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name4-(5-methylcyclopenta-1,3-diene-1-carbonyl)-N-[1-[4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperazine-1-carboxamide
SMILESCC1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(C(=O)N4CCCC4)cc3)CC2)CC1
InChIInChI=1S/C28H37N5O3/c1-21-5-4-6-25(21)27(35)32-17-19-33(20-18-32)28(36)29-23-11-15-30(16-12-23)24-9-7-22(8-10-24)26(34)31-13-2-3-14-31/h4-10,21,23H,2-3,11-20H2,1H3,(H,29,36)
InChIKeyWBBZBNDGTMIPPR-UHFFFAOYSA-N
XLogP2.88
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylcyclopenta-1,3-diene-1-carbonyl)-N-[1-[4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(5-methylcyclopenta-1,3-diene-1-carbonyl)-N-[1-[4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperazine-1-carboxamide (CID 86766400) is 4-(5-methylcyclopenta-1,3-diene-1-carbonyl)-N-[1-[4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(5-methylcyclopenta-1,3-diene-1-carbonyl)-N-[1-[4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(5-methylcyclopenta-1,3-diene-1-carbonyl)-N-[1-[4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperazine-1-carboxamide is CC1C=CC=C1C(=O)N1CCN(C(=O)NC2CCN(c3ccc(C(=O)N4CCCC4)cc3)CC2)CC1.
What is the InChIKey of 4-(5-methylcyclopenta-1,3-diene-1-carbonyl)-N-[1-[4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperazine-1-carboxamide?
The InChIKey is WBBZBNDGTMIPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-21-5-4-6-25(21)27(35)32-17-19-33(20-18-32)28(36)29-23-11-15-30(16-12-23)24-9-7-22(8-10-24)26(34)31-13-2-3-14-31/h4-10,21,23H,2-3,11-20H2,1H3,(H,29,36).
What are the key properties of 4-(5-methylcyclopenta-1,3-diene-1-carbonyl)-N-[1-[4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperazine-1-carboxamide?
4-(5-methylcyclopenta-1,3-diene-1-carbonyl)-N-[1-[4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperazine-1-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylcyclopenta-1,3-diene-1-carbonyl)-N-[1-[4-(pyrrolidine-1-carbonyl)phenyl]piperidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 86766400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).