(1-methylpiperidin-4-yl)-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]methanone

C26H40N4O — CID 134791187

IUPAC(1-methylpiperidin-4-yl)-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]methanone
SMILESCN1CCC(C(=O)N2Cc3ccccc3CC3(CCCN(CC4CCNC4)C3)C2)CC1
InChIInChI=1S/C26H40N4O/c1-28-13-8-22(9-14-28)25(31)30-18-24-6-3-2-5-23(24)15-26(20-30)10-4-12-29(19-26)17-21-7-11-27-16-21/h2-3,5-6,21-22,27H,4,7-20H2,1H3
InChIKeyCXZKOGDEGGTXHH-UHFFFAOYSA-N
MW424.63 g/mol
LogP2.60
Rot. Bonds3

About (1-methylpiperidin-4-yl)-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]methanone

(1-methylpiperidin-4-yl)-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]methanone (PubChem CID 134791187) has the molecular formula C26H40N4O and a molecular weight of 424.63 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]methanone.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]methanone
PubChem CID134791187
Molecular FormulaC26H40N4O
Molecular Weight424.63 g/mol
Exact Mass424.32
IUPAC Name(1-methylpiperidin-4-yl)-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]methanone
SMILESCN1CCC(C(=O)N2Cc3ccccc3CC3(CCCN(CC4CCNC4)C3)C2)CC1
InChIInChI=1S/C26H40N4O/c1-28-13-8-22(9-14-28)25(31)30-18-24-6-3-2-5-23(24)15-26(20-30)10-4-12-29(19-26)17-21-7-11-27-16-21/h2-3,5-6,21-22,27H,4,7-20H2,1H3
InChIKeyCXZKOGDEGGTXHH-UHFFFAOYSA-N
XLogP2.60
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]methanone?
The IUPAC name of (1-methylpiperidin-4-yl)-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]methanone (CID 134791187) is (1-methylpiperidin-4-yl)-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]methanone.
What is the SMILES notation for (1-methylpiperidin-4-yl)-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]methanone?
The canonical SMILES for (1-methylpiperidin-4-yl)-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]methanone is CN1CCC(C(=O)N2Cc3ccccc3CC3(CCCN(CC4CCNC4)C3)C2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl)-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]methanone?
The InChIKey is CXZKOGDEGGTXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O/c1-28-13-8-22(9-14-28)25(31)30-18-24-6-3-2-5-23(24)15-26(20-30)10-4-12-29(19-26)17-21-7-11-27-16-21/h2-3,5-6,21-22,27H,4,7-20H2,1H3.
What are the key properties of (1-methylpiperidin-4-yl)-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]methanone?
(1-methylpiperidin-4-yl)-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]methanone has a molecular weight of 424.63 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl)-[1'-(pyrrolidin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-2-yl]methanone is sourced from PubChem (CID 134791187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).