tert-butyl (3S)-3-[(1R)-2-[[6-[(1-acetylazetidin-3-yl)amino]-2-pyrrolidin-1-ylpyrimidine-4-carbonyl]amino]-1-hydroxyethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C35H46N8O7 — CID 167362567

About tert-butyl (3S)-3-[(1R)-2-[[6-[(1-acetylazetidin-3-yl)amino]-2-pyrrolidin-1-ylpyrimidine-4-carbonyl]amino]-1-hydroxyethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[(1R)-2-[[6-[(1-acetylazetidin-3-yl)amino]-2-pyrrolidin-1-ylpyrimidine-4-carbonyl]amino]-1-hydroxyethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 167362567) has the molecular formula C35H46N8O7 and a molecular weight of 690.80 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1R)-2-[[6-[(1-acetylazetidin-3-yl)amino]-2-pyrrolidin-1-ylpyrimidine-4-carbonyl]amino]-1-hydroxyethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(1R)-2-[[6-[(1-acetylazetidin-3-yl)amino]-2-pyrrolidin-1-ylpyrimidine-4-carbonyl]amino]-1-hydroxyethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 167362567
• Molecular Formula: C35H46N8O7
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.35
• IUPAC Name: tert-butyl (3S)-3-[(1R)-2-[[6-[(1-acetylazetidin-3-yl)amino]-2-pyrrolidin-1-ylpyrimidine-4-carbonyl]amino]-1-hydroxyethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(=O)N1CC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(OCc5ocnc5C)cc4CN3C(=O)OC(C)(C)C)nc(N3CCCC3)n2)C1
• InChI: InChI=1S/C35H46N8O7/c1-21-30(49-20-37-21)19-48-26-9-8-23-13-28(43(16-24(23)12-26)34(47)50-35(3,4)5)29(45)15-36-32(46)27-14-31(38-25-17-42(18-25)22(2)44)40-33(39-27)41-10-6-7-11-41/h8-9,12,14,20,25,28-29,45H,6-7,10-11,13,15-19H2,1-5H3,(H,36,46)(H,38,39,40)/t28-,29+/m0/s1
• InChIKey: DSUROUKMGFDKQG-URLMMPGGSA-N
• XLogP: 3.05
• TPSA: 175.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.80
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1R)-2-[[6-[(1-acetylazetidin-3-yl)amino]-2-pyrrolidin-1-ylpyrimidine-4-carbonyl]amino]-1-hydroxyethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[(1R)-2-[[6-[(1-acetylazetidin-3-yl)amino]-2-pyrrolidin-1-ylpyrimidine-4-carbonyl]amino]-1-hydroxyethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 167362567) is tert-butyl (3S)-3-[(1R)-2-[[6-[(1-acetylazetidin-3-yl)amino]-2-pyrrolidin-1-ylpyrimidine-4-carbonyl]amino]-1-hydroxyethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[(1R)-2-[[6-[(1-acetylazetidin-3-yl)amino]-2-pyrrolidin-1-ylpyrimidine-4-carbonyl]amino]-1-hydroxyethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[(1R)-2-[[6-[(1-acetylazetidin-3-yl)amino]-2-pyrrolidin-1-ylpyrimidine-4-carbonyl]amino]-1-hydroxyethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(=O)N1CC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(OCc5ocnc5C)cc4CN3C(=O)OC(C)(C)C)nc(N3CCCC3)n2)C1.

What is the InChIKey of tert-butyl (3S)-3-[(1R)-2-[[6-[(1-acetylazetidin-3-yl)amino]-2-pyrrolidin-1-ylpyrimidine-4-carbonyl]amino]-1-hydroxyethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is DSUROUKMGFDKQG-URLMMPGGSA-N. The full InChI is InChI=1S/C35H46N8O7/c1-21-30(49-20-37-21)19-48-26-9-8-23-13-28(43(16-24(23)12-26)34(47)50-35(3,4)5)29(45)15-36-32(46)27-14-31(38-25-17-42(18-25)22(2)44)40-33(39-27)41-10-6-7-11-41/h8-9,12,14,20,25,28-29,45H,6-7,10-11,13,15-19H2,1-5H3,(H,36,46)(H,38,39,40)/t28-,29+/m0/s1.

What are the key properties of tert-butyl (3S)-3-[(1R)-2-[[6-[(1-acetylazetidin-3-yl)amino]-2-pyrrolidin-1-ylpyrimidine-4-carbonyl]amino]-1-hydroxyethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl (3S)-3-[(1R)-2-[[6-[(1-acetylazetidin-3-yl)amino]-2-pyrrolidin-1-ylpyrimidine-4-carbonyl]amino]-1-hydroxyethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 690.80 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(1R)-2-[[6-[(1-acetylazetidin-3-yl)amino]-2-pyrrolidin-1-ylpyrimidine-4-carbonyl]amino]-1-hydroxyethyl]-7-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 167362567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).