tert-butyl 3-[[[4-[[(1S)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carbonyl]amino]carbamoyl]azetidine-1-carboxylate

C31H38N8O6 — CID 175589753

About tert-butyl 3-[[[4-[[(1S)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carbonyl]amino]carbamoyl]azetidine-1-carboxylate

tert-butyl 3-[[[4-[[(1S)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carbonyl]amino]carbamoyl]azetidine-1-carboxylate (PubChem CID 175589753) has the molecular formula C31H38N8O6 and a molecular weight of 618.70 g/mol. Its IUPAC name is tert-butyl 3-[[[4-[[(1S)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carbonyl]amino]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[4-[[(1S)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carbonyl]amino]carbamoyl]azetidine-1-carboxylate
• PubChem CID: 175589753
• Molecular Formula: C31H38N8O6
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.29
• IUPAC Name: tert-butyl 3-[[[4-[[(1S)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carbonyl]amino]carbamoyl]azetidine-1-carboxylate
• SMILES: CC[C@]1(Nc2nc(Nc3ccc4c(c3)CCNC4=O)ncc2C(=O)NNC(=O)C2CN(C(=O)OC(C)(C)C)C2)C=CC=CC1O
• InChI: InChI=1S/C31H38N8O6/c1-5-31(12-7-6-8-23(31)40)36-24-22(27(43)38-37-25(41)19-16-39(17-19)29(44)45-30(2,3)4)15-33-28(35-24)34-20-9-10-21-18(14-20)11-13-32-26(21)42/h6-10,12,14-15,19,23,40H,5,11,13,16-17H2,1-4H3,(H,32,42)(H,37,41)(H,38,43)(H2,33,34,35,36)/t23?,31-/m0/s1
• InChIKey: AGWOHUYLJWVENK-HPTWYVLESA-N
• XLogP: 2.18
• TPSA: 186.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[4-[[(1S)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carbonyl]amino]carbamoyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[[4-[[(1S)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carbonyl]amino]carbamoyl]azetidine-1-carboxylate (CID 175589753) is tert-butyl 3-[[[4-[[(1S)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carbonyl]amino]carbamoyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[4-[[(1S)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carbonyl]amino]carbamoyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[[4-[[(1S)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carbonyl]amino]carbamoyl]azetidine-1-carboxylate is CC[C@]1(Nc2nc(Nc3ccc4c(c3)CCNC4=O)ncc2C(=O)NNC(=O)C2CN(C(=O)OC(C)(C)C)C2)C=CC=CC1O.

What is the InChIKey of tert-butyl 3-[[[4-[[(1S)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carbonyl]amino]carbamoyl]azetidine-1-carboxylate?

The InChIKey is AGWOHUYLJWVENK-HPTWYVLESA-N. The full InChI is InChI=1S/C31H38N8O6/c1-5-31(12-7-6-8-23(31)40)36-24-22(27(43)38-37-25(41)19-16-39(17-19)29(44)45-30(2,3)4)15-33-28(35-24)34-20-9-10-21-18(14-20)11-13-32-26(21)42/h6-10,12,14-15,19,23,40H,5,11,13,16-17H2,1-4H3,(H,32,42)(H,37,41)(H,38,43)(H2,33,34,35,36)/t23?,31-/m0/s1.

What are the key properties of tert-butyl 3-[[[4-[[(1S)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carbonyl]amino]carbamoyl]azetidine-1-carboxylate?

tert-butyl 3-[[[4-[[(1S)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carbonyl]amino]carbamoyl]azetidine-1-carboxylate has a molecular weight of 618.70 g/mol, XLogP of 2.18, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[4-[[(1S)-1-ethyl-6-hydroxycyclohexa-2,4-dien-1-yl]amino]-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidine-5-carbonyl]amino]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 175589753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).