[3-amino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C26H39N5O2 — CID 73334697

IUPAC[3-amino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESNc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1C(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C26H39N5O2/c27-24-19-20(25(32)30-15-7-21(8-16-30)28-11-1-2-12-28)5-6-23(24)26(33)31-17-9-22(10-18-31)29-13-3-4-14-29/h5-6,19,21-22H,1-4,7-18,27H2
InChIKeyKTJRRGSBWCVPRP-UHFFFAOYSA-N
MW453.63 g/mol
LogP2.67
Rot. Bonds4

About [3-amino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[3-amino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 73334697) has the molecular formula C26H39N5O2 and a molecular weight of 453.63 g/mol. Its IUPAC name is [3-amino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-amino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID73334697
Molecular FormulaC26H39N5O2
Molecular Weight453.63 g/mol
Exact Mass453.31
IUPAC Name[3-amino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESNc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1C(=O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C26H39N5O2/c27-24-19-20(25(32)30-15-7-21(8-16-30)28-11-1-2-12-28)5-6-23(24)26(33)31-17-9-22(10-18-31)29-13-3-4-14-29/h5-6,19,21-22H,1-4,7-18,27H2
InChIKeyKTJRRGSBWCVPRP-UHFFFAOYSA-N
XLogP2.67
TPSA73.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-amino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 73334697) is [3-amino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-amino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-amino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Nc1cc(C(=O)N2CCC(N3CCCC3)CC2)ccc1C(=O)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [3-amino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is KTJRRGSBWCVPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O2/c27-24-19-20(25(32)30-15-7-21(8-16-30)28-11-1-2-12-28)5-6-23(24)26(33)31-17-9-22(10-18-31)29-13-3-4-14-29/h5-6,19,21-22H,1-4,7-18,27H2.
What are the key properties of [3-amino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[3-amino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 453.63 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 73334697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).