1-[2-(aminomethyl)-4-[1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]piperazin-1-yl]prop-2-en-1-one

C32H50N6O2 — CID 155726830

About 1-[2-(aminomethyl)-4-[1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[2-(aminomethyl)-4-[1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155726830) has the molecular formula C32H50N6O2 and a molecular weight of 550.79 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-[1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-(aminomethyl)-4-[1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 155726830
• Molecular Formula: C32H50N6O2
• Molecular Weight: 550.79 g/mol
• Exact Mass: 550.40
• IUPAC Name: 1-[2-(aminomethyl)-4-[1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3CC4(CCC32)Cc2ccccc2C(C)C4)CC1CN
• InChI: InChI=1S/C32H50N6O2/c1-4-29(39)38-15-14-37(20-25(38)19-33)30-27-11-12-32(16-22(2)26-10-6-5-8-23(26)17-32)18-28(27)34-31(35-30)40-21-24-9-7-13-36(24)3/h4-6,8,10,22,24-25,27-28,30-31,34-35H,1,7,9,11-21,33H2,2-3H3
• InChIKey: SDKPWFBKZISIPQ-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 86.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.79
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-[1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-(aminomethyl)-4-[1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 155726830) is 1-[2-(aminomethyl)-4-[1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-(aminomethyl)-4-[1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-(aminomethyl)-4-[1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3CC4(CCC32)Cc2ccccc2C(C)C4)CC1CN.

What is the InChIKey of 1-[2-(aminomethyl)-4-[1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is SDKPWFBKZISIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N6O2/c1-4-29(39)38-15-14-37(20-25(38)19-33)30-27-11-12-32(16-22(2)26-10-6-5-8-23(26)17-32)18-28(27)34-31(35-30)40-21-24-9-7-13-36(24)3/h4-6,8,10,22,24-25,27-28,30-31,34-35H,1,7,9,11-21,33H2,2-3H3.

What are the key properties of 1-[2-(aminomethyl)-4-[1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[2-(aminomethyl)-4-[1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 550.79 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(aminomethyl)-4-[1'-methyl-2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-quinazoline-7,3'-2,4-dihydro-1H-naphthalene]-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155726830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).