tert-butyl (3S)-4-[6-bromo-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)imidazo[4,5-b]quinolin-9-yl]-3-methylpiperazine-1-carboxylate

C29H34BrFN6O2 — CID 155727130

IUPACtert-butyl (3S)-4-[6-bromo-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)imidazo[4,5-b]quinolin-9-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c2ncnc-2c(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Br)cc21
InChIInChI=1S/C29H34BrFN6O2/c1-16(2)23-25(17(3)8-9-32-23)37-22-13-20(30)21(31)12-19(22)26(24-27(37)34-15-33-24)36-11-10-35(14-18(36)4)28(38)39-29(5,6)7/h8-9,12-13,15-16,18H,10-11,14H2,1-7H3/t18-/m0/s1
InChIKeyVKRHTLMJQOPTHL-SFHVURJKSA-N
MW597.53 g/mol
LogP6.70
Rot. Bonds3

About tert-butyl (3S)-4-[6-bromo-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)imidazo[4,5-b]quinolin-9-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[6-bromo-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)imidazo[4,5-b]quinolin-9-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 155727130) has the molecular formula C29H34BrFN6O2 and a molecular weight of 597.53 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-bromo-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)imidazo[4,5-b]quinolin-9-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[6-bromo-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)imidazo[4,5-b]quinolin-9-yl]-3-methylpiperazine-1-carboxylate
PubChem CID155727130
Molecular FormulaC29H34BrFN6O2
Molecular Weight597.53 g/mol
Exact Mass596.19
IUPAC Nametert-butyl (3S)-4-[6-bromo-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)imidazo[4,5-b]quinolin-9-yl]-3-methylpiperazine-1-carboxylate
SMILESCc1ccnc(C(C)C)c1-n1c2ncnc-2c(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Br)cc21
InChIInChI=1S/C29H34BrFN6O2/c1-16(2)23-25(17(3)8-9-32-23)37-22-13-20(30)21(31)12-19(22)26(24-27(37)34-15-33-24)36-11-10-35(14-18(36)4)28(38)39-29(5,6)7/h8-9,12-13,15-16,18H,10-11,14H2,1-7H3/t18-/m0/s1
InChIKeyVKRHTLMJQOPTHL-SFHVURJKSA-N
XLogP6.70
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.53
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-bromo-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)imidazo[4,5-b]quinolin-9-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[6-bromo-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)imidazo[4,5-b]quinolin-9-yl]-3-methylpiperazine-1-carboxylate (CID 155727130) is tert-butyl (3S)-4-[6-bromo-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)imidazo[4,5-b]quinolin-9-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[6-bromo-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)imidazo[4,5-b]quinolin-9-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[6-bromo-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)imidazo[4,5-b]quinolin-9-yl]-3-methylpiperazine-1-carboxylate is Cc1ccnc(C(C)C)c1-n1c2ncnc-2c(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Br)cc21.
What is the InChIKey of tert-butyl (3S)-4-[6-bromo-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)imidazo[4,5-b]quinolin-9-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is VKRHTLMJQOPTHL-SFHVURJKSA-N. The full InChI is InChI=1S/C29H34BrFN6O2/c1-16(2)23-25(17(3)8-9-32-23)37-22-13-20(30)21(31)12-19(22)26(24-27(37)34-15-33-24)36-11-10-35(14-18(36)4)28(38)39-29(5,6)7/h8-9,12-13,15-16,18H,10-11,14H2,1-7H3/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[6-bromo-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)imidazo[4,5-b]quinolin-9-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[6-bromo-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)imidazo[4,5-b]quinolin-9-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 597.53 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[6-bromo-7-fluoro-4-(4-methyl-2-propan-2-yl-3-pyridinyl)imidazo[4,5-b]quinolin-9-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 155727130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).