2-(dimethylamino)-1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone

C23H36N4O — CID 134787327

IUPAC2-(dimethylamino)-1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone
SMILESCN(C)CC(=O)N1Cc2ccccc2CC2(CCN(CC3CCNCC3)C2)C1
InChIInChI=1S/C23H36N4O/c1-25(2)16-22(28)27-15-21-6-4-3-5-20(21)13-23(18-27)9-12-26(17-23)14-19-7-10-24-11-8-19/h3-6,19,24H,7-18H2,1-2H3
InChIKeyKYNCFAUXDSAKFZ-UHFFFAOYSA-N
MW384.57 g/mol
LogP1.82
Rot. Bonds4

About 2-(dimethylamino)-1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone

2-(dimethylamino)-1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone (PubChem CID 134787327) has the molecular formula C23H36N4O and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone
PubChem CID134787327
Molecular FormulaC23H36N4O
Molecular Weight384.57 g/mol
Exact Mass384.29
IUPAC Name2-(dimethylamino)-1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone
SMILESCN(C)CC(=O)N1Cc2ccccc2CC2(CCN(CC3CCNCC3)C2)C1
InChIInChI=1S/C23H36N4O/c1-25(2)16-22(28)27-15-21-6-4-3-5-20(21)13-23(18-27)9-12-26(17-23)14-19-7-10-24-11-8-19/h3-6,19,24H,7-18H2,1-2H3
InChIKeyKYNCFAUXDSAKFZ-UHFFFAOYSA-N
XLogP1.82
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone (CID 134787327) is 2-(dimethylamino)-1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone is CN(C)CC(=O)N1Cc2ccccc2CC2(CCN(CC3CCNCC3)C2)C1.
What is the InChIKey of 2-(dimethylamino)-1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone?
The InChIKey is KYNCFAUXDSAKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O/c1-25(2)16-22(28)27-15-21-6-4-3-5-20(21)13-23(18-27)9-12-26(17-23)14-19-7-10-24-11-8-19/h3-6,19,24H,7-18H2,1-2H3.
What are the key properties of 2-(dimethylamino)-1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone?
2-(dimethylamino)-1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone has a molecular weight of 384.57 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[1'-(piperidin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]ethanone is sourced from PubChem (CID 134787327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).