1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C33H35ClN6O2 — CID 171413863

About 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171413863) has the molecular formula C33H35ClN6O2 and a molecular weight of 583.14 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171413863
• Molecular Formula: C33H35ClN6O2
• Molecular Weight: 583.14 g/mol
• Exact Mass: 582.25
• IUPAC Name: 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5c4C4CC4C5)c(Cl)cc23)CCN1C(=O)C=C
• InChI: InChI=1S/C33H35ClN6O2/c1-4-30(41)40-12-11-39(18-23(40)17-35-2)32-27-15-28(34)26(24-9-5-7-20-13-21-14-25(21)31(20)24)16-29(27)36-33(37-32)42-19-22-8-6-10-38(22)3/h4-5,7,9,15-16,21-23,25H,1,6,8,10-14,17-19H2,3H3/t21?,22-,23-,25?/m0/s1
• InChIKey: VZUVCEDTRCQYKC-PTQUMOBTSA-N
• XLogP: 5.21
• TPSA: 66.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.14
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171413863) is 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5c4C4CC4C5)c(Cl)cc23)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is VZUVCEDTRCQYKC-PTQUMOBTSA-N. The full InChI is InChI=1S/C33H35ClN6O2/c1-4-30(41)40-12-11-39(18-23(40)17-35-2)32-27-15-28(34)26(24-9-5-7-20-13-21-14-25(21)31(20)24)16-29(27)36-33(37-32)42-19-22-8-6-10-38(22)3/h4-5,7,9,15-16,21-23,25H,1,6,8,10-14,17-19H2,3H3/t21?,22-,23-,25?/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 583.14 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171413863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).