2-[4-[(7S)-4',5'-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H51N7O4 — CID 164822641

About 2-[4-[(7S)-4',5'-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[(7S)-4',5'-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 164822641) has the molecular formula C32H51N7O4 and a molecular weight of 597.81 g/mol. Its IUPAC name is 2-[4-[(7S)-4',5'-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(7S)-4',5'-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 164822641
• Molecular Formula: C32H51N7O4
• Molecular Weight: 597.81 g/mol
• Exact Mass: 597.40
• IUPAC Name: 2-[4-[(7S)-4',5'-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@]4(CCC32)CN(C)C2C(C)CCCC2O4)CC1CC#N
• InChI: InChI=1S/C32H51N7O4/c1-5-26(40)39-17-16-38(18-22(39)12-14-33)30-24-11-13-32(20-37(4)28-21(2)8-6-10-25(28)43-32)29(41)27(24)34-31(35-30)42-19-23-9-7-15-36(23)3/h5,21-25,27-28,30-31,34-35H,1,6-13,15-20H2,2-4H3/t21?,22?,23?,24?,25?,27?,28?,30?,31?,32-/m0/s1
• InChIKey: BVYGDIDHYAWZOI-GWCPNSGMSA-N
• XLogP: 1.12
• TPSA: 113.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.81
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7S)-4',5'-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(7S)-4',5'-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 164822641) is 2-[4-[(7S)-4',5'-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[(7S)-4',5'-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[(7S)-4',5'-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@]4(CCC32)CN(C)C2C(C)CCCC2O4)CC1CC#N.

What is the InChIKey of 2-[4-[(7S)-4',5'-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is BVYGDIDHYAWZOI-GWCPNSGMSA-N. The full InChI is InChI=1S/C32H51N7O4/c1-5-26(40)39-17-16-38(18-22(39)12-14-33)30-24-11-13-32(20-37(4)28-21(2)8-6-10-25(28)43-32)29(41)27(24)34-31(35-30)42-19-23-9-7-15-36(23)3/h5,21-25,27-28,30-31,34-35H,1,6-13,15-20H2,2-4H3/t21?,22?,23?,24?,25?,27?,28?,30?,31?,32-/m0/s1.

What are the key properties of 2-[4-[(7S)-4',5'-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[(7S)-4',5'-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 597.81 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(7S)-4',5'-dimethyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,2'-4a,5,6,7,8,8a-hexahydro-3H-benzo[b][1,4]oxazine]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 164822641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).