tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate

C32H42N8O3 — CID 167122795

About tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate

tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate (PubChem CID 167122795) has the molecular formula C32H42N8O3 and a molecular weight of 586.74 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate
• PubChem CID: 167122795
• Molecular Formula: C32H42N8O3
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.34
• IUPAC Name: tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate
• SMILES: CN(C)C1CN(c2nc3c(c(N4CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C4)n2)NC(=O)C2(CCCc4ccccc42)C3)C1
• InChI: InChI=1S/C32H42N8O3/c1-31(2,3)43-30(42)40-16-15-38(18-22(40)12-14-33)27-26-25(34-29(36-27)39-19-23(20-39)37(4)5)17-32(28(41)35-26)13-8-10-21-9-6-7-11-24(21)32/h6-7,9,11,22-23H,8,10,12-13,15-20H2,1-5H3,(H,35,41)/t22-,32?/m0/s1
• InChIKey: OXBQKRMYSFSIKL-LCUARMQBSA-N
• XLogP: 3.34
• TPSA: 117.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate (CID 167122795) is tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate is CN(C)C1CN(c2nc3c(c(N4CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C4)n2)NC(=O)C2(CCCc4ccccc42)C3)C1.

What is the InChIKey of tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate?

The InChIKey is OXBQKRMYSFSIKL-LCUARMQBSA-N. The full InChI is InChI=1S/C32H42N8O3/c1-31(2,3)43-30(42)40-16-15-38(18-22(40)12-14-33)27-26-25(34-29(36-27)39-19-23(20-39)37(4)5)17-32(28(41)35-26)13-8-10-21-9-6-7-11-24(21)32/h6-7,9,11,22-23H,8,10,12-13,15-20H2,1-5H3,(H,35,41)/t22-,32?/m0/s1.

What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate?

tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate has a molecular weight of 586.74 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[3-(dimethylamino)azetidin-1-yl]-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167122795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).