CID 177209329

C30H30BBrN2O4 — CID 177209329

IUPAC—
SMILES[B]C1C(=O)C2(NC(=O)c3c(C)c(-c4ccccc4)nc4ccc(Br)cc34)CCC1(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C30H30BBrN2O4/c1-17-22(20-16-19(32)10-11-21(20)33-23(17)18-8-6-5-7-9-18)26(36)34-30-14-12-29(13-15-30,24(31)25(30)35)27(37)38-28(2,3)4/h5-11,16,24H,12-15H2,1-4H3,(H,34,36)
InChIKeyZXXITTZMQZCLBH-UHFFFAOYSA-N
MW573.30 g/mol
LogP5.88
Rot. Bonds4

About CID 177209329

CID 177209329 (PubChem CID 177209329) has the molecular formula C30H30BBrN2O4 and a molecular weight of 573.30 g/mol.

Molecular Properties

Compound NameCID 177209329
PubChem CID177209329
Molecular FormulaC30H30BBrN2O4
Molecular Weight573.30 g/mol
Exact Mass572.15
IUPAC Name—
SMILES[B]C1C(=O)C2(NC(=O)c3c(C)c(-c4ccccc4)nc4ccc(Br)cc34)CCC1(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C30H30BBrN2O4/c1-17-22(20-16-19(32)10-11-21(20)33-23(17)18-8-6-5-7-9-18)26(36)34-30-14-12-29(13-15-30,24(31)25(30)35)27(37)38-28(2,3)4/h5-11,16,24H,12-15H2,1-4H3,(H,34,36)
InChIKeyZXXITTZMQZCLBH-UHFFFAOYSA-N
XLogP5.88
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.30
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate
CID 176682772
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-piperidin-1-ylbicyclo[2.2.2]octane-1-carboxylate
CID 176682478
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(difluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate
CID 176682741
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-oxo-1H-pyridin-3-yl)bicyclo[2.2.2]octane-1-carboxylate
CID 176682868
tert-butyl 6-bromo-3-methyl-2-phenylquinoline-4-carboxylate
CID 122551271
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(2,2,2-trifluoroethyl)phenoxy]bicyclo[2.2.2]octane-1-carboxylate
CID 176682516
tert-butyl 4-[[6-bromo-2-(3-methoxyphenyl)-3-methylquinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate
CID 176682867
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylic acid
CID 176682740
tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate
CID 176682530
tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
CID 142451370
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate
CID 142451274
6-bromo-N-(2,6-dimethylphenyl)-3-methyl-2-phenylquinoline-4-carboxamide
CID 163338403

Frequently Asked Questions

What is the IUPAC name of CID 177209329?
The IUPAC name of CID 177209329 (CID 177209329) is not available.
What is the SMILES notation for CID 177209329?
The canonical SMILES for CID 177209329 is [B]C1C(=O)C2(NC(=O)c3c(C)c(-c4ccccc4)nc4ccc(Br)cc34)CCC1(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of CID 177209329?
The InChIKey is ZXXITTZMQZCLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BBrN2O4/c1-17-22(20-16-19(32)10-11-21(20)33-23(17)18-8-6-5-7-9-18)26(36)34-30-14-12-29(13-15-30,24(31)25(30)35)27(37)38-28(2,3)4/h5-11,16,24H,12-15H2,1-4H3,(H,34,36).
What are the key properties of CID 177209329?
CID 177209329 has a molecular weight of 573.30 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177209329 is sourced from PubChem (CID 177209329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).