tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate

C25H26N6O2 — CID 175855078

About tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate

tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate (PubChem CID 175855078) has the molecular formula C25H26N6O2 and a molecular weight of 443.53 g/mol. Its IUPAC name is tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate
• PubChem CID: 175855078
• Molecular Formula: C25H26N6O2
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.22
• IUPAC Name: tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate
• SMILES: [2H]C1[C@@H](NC(=O)OC(C)(C)C)CC(=C)c2c(-c3cnc4ccccc4c3)c3c(N)ncnc3n21
• InChI: InChI=1S/C25H26N6O2/c1-14-9-17(30-24(32)33-25(2,3)4)12-31-21(14)19(20-22(26)28-13-29-23(20)31)16-10-15-7-5-6-8-18(15)27-11-16/h5-8,10-11,13,17H,1,9,12H2,2-4H3,(H,30,32)(H2,26,28,29)/t17-/m0/s1/i12D/t12?,17-
• InChIKey: JBQZIBOSFOCRKA-HCPIMXHXSA-N
• XLogP: 4.54
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate?

The IUPAC name of tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate (CID 175855078) is tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate?

The canonical SMILES for tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate is [2H]C1[C@@H](NC(=O)OC(C)(C)C)CC(=C)c2c(-c3cnc4ccccc4c3)c3c(N)ncnc3n21.

What is the InChIKey of tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate?

The InChIKey is JBQZIBOSFOCRKA-HCPIMXHXSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-14-9-17(30-24(32)33-25(2,3)4)12-31-21(14)19(20-22(26)28-13-29-23(20)31)16-10-15-7-5-6-8-18(15)27-11-16/h5-8,10-11,13,17H,1,9,12H2,2-4H3,(H,30,32)(H2,26,28,29)/t17-/m0/s1/i12D/t12?,17-.

What are the key properties of tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate?

tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate has a molecular weight of 443.53 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(8S)-4-amino-9-deuterio-6-methylidene-5-quinolin-3-yl-8,9-dihydro-7H-pyrimido[5,4-b]indolizin-8-yl]carbamate is sourced from PubChem (CID 175855078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).