tert-butyl (2S)-4-[7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C33H43ClN6O3 — CID 172794041

About tert-butyl (2S)-4-[7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 172794041) has the molecular formula C33H43ClN6O3 and a molecular weight of 607.20 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 172794041
• Molecular Formula: C33H43ClN6O3
• Molecular Weight: 607.20 g/mol
• Exact Mass: 606.31
• IUPAC Name: tert-butyl (2S)-4-[7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCC1(CCc3c(Cl)cccc31)C2
• InChI: InChI=1S/C33H43ClN6O3/c1-32(2,3)43-31(41)40-18-17-39(20-22(40)12-15-35)29-25-11-14-33(13-10-24-26(33)8-5-9-27(24)34)19-28(25)36-30(37-29)42-21-23-7-6-16-38(23)4/h5,8-9,22-23H,6-7,10-14,16-21H2,1-4H3/t22-,23-,33?/m0/s1
• InChIKey: PYNGMTSUIQPZBV-HZCZPURRSA-N
• XLogP: 5.32
• TPSA: 94.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.20
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 172794041) is tert-butyl (2S)-4-[7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)n1)CCC1(CCc3c(Cl)cccc31)C2.

What is the InChIKey of tert-butyl (2S)-4-[7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The InChIKey is PYNGMTSUIQPZBV-HZCZPURRSA-N. The full InChI is InChI=1S/C33H43ClN6O3/c1-32(2,3)43-31(41)40-18-17-39(20-22(40)12-15-35)29-25-11-14-33(13-10-24-26(33)8-5-9-27(24)34)19-28(25)36-30(37-29)42-21-23-7-6-16-38(23)4/h5,8-9,22-23H,6-7,10-14,16-21H2,1-4H3/t22-,23-,33?/m0/s1.

What are the key properties of tert-butyl (2S)-4-[7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

tert-butyl (2S)-4-[7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 607.20 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[7-chloro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 172794041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).