tert-butyl 5-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C35H40ClN5O2 — CID 164820937

About tert-butyl 5-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 164820937) has the molecular formula C35H40ClN5O2 and a molecular weight of 598.19 g/mol. Its IUPAC name is tert-butyl 5-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 164820937
• Molecular Formula: C35H40ClN5O2
• Molecular Weight: 598.19 g/mol
• Exact Mass: 597.29
• IUPAC Name: tert-butyl 5-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1nc(NC2CCN(Cc3ccc(Cl)cc3)CC2)nc2ccc(-c3cccc4c3CCN(C(=O)OC(C)(C)C)C4)cc12
• InChI: InChI=1S/C35H40ClN5O2/c1-23-31-20-25(29-7-5-6-26-22-41(19-16-30(26)29)34(42)43-35(2,3)4)10-13-32(31)39-33(37-23)38-28-14-17-40(18-15-28)21-24-8-11-27(36)12-9-24/h5-13,20,28H,14-19,21-22H2,1-4H3,(H,37,38,39)
• InChIKey: MGXKJPOIBDBRTO-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.19
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 5-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 164820937) is tert-butyl 5-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 5-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1nc(NC2CCN(Cc3ccc(Cl)cc3)CC2)nc2ccc(-c3cccc4c3CCN(C(=O)OC(C)(C)C)C4)cc12.

What is the InChIKey of tert-butyl 5-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is MGXKJPOIBDBRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN5O2/c1-23-31-20-25(29-7-5-6-26-22-41(19-16-30(26)29)34(42)43-35(2,3)4)10-13-32(31)39-33(37-23)38-28-14-17-40(18-15-28)21-24-8-11-27(36)12-9-24/h5-13,20,28H,14-19,21-22H2,1-4H3,(H,37,38,39).

What are the key properties of tert-butyl 5-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 5-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 598.19 g/mol, XLogP of 7.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 164820937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).