(3S)-3-[[7-bromo-4-(ethylamino)quinolin-3-yl]carbamoyl]piperidine-1-carboxylic acid

C18H21BrN4O3 — CID 170313096

IUPAC(3S)-3-[[7-bromo-4-(ethylamino)quinolin-3-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESCCNc1c(NC(=O)[C@H]2CCCN(C(=O)O)C2)cnc2cc(Br)ccc12
InChIInChI=1S/C18H21BrN4O3/c1-2-20-16-13-6-5-12(19)8-14(13)21-9-15(16)22-17(24)11-4-3-7-23(10-11)18(25)26/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,20,21)(H,22,24)(H,25,26)/t11-/m0/s1
InChIKeyPHGWFFXHWWHEPL-NSHDSACASA-N
MW421.30 g/mol
LogP3.76
Rot. Bonds4

About (3S)-3-[[7-bromo-4-(ethylamino)quinolin-3-yl]carbamoyl]piperidine-1-carboxylic acid

(3S)-3-[[7-bromo-4-(ethylamino)quinolin-3-yl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 170313096) has the molecular formula C18H21BrN4O3 and a molecular weight of 421.30 g/mol. Its IUPAC name is (3S)-3-[[7-bromo-4-(ethylamino)quinolin-3-yl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[7-bromo-4-(ethylamino)quinolin-3-yl]carbamoyl]piperidine-1-carboxylic acid
PubChem CID170313096
Molecular FormulaC18H21BrN4O3
Molecular Weight421.30 g/mol
Exact Mass420.08
IUPAC Name(3S)-3-[[7-bromo-4-(ethylamino)quinolin-3-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESCCNc1c(NC(=O)[C@H]2CCCN(C(=O)O)C2)cnc2cc(Br)ccc12
InChIInChI=1S/C18H21BrN4O3/c1-2-20-16-13-6-5-12(19)8-14(13)21-9-15(16)22-17(24)11-4-3-7-23(10-11)18(25)26/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,20,21)(H,22,24)(H,25,26)/t11-/m0/s1
InChIKeyPHGWFFXHWWHEPL-NSHDSACASA-N
XLogP3.76
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[7-bromo-4-(ethylamino)quinolin-3-yl]carbamoyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

1-acetyl-N-(4-bromo-2-methylphenyl)piperidine-3-carboxamide
CID 110686178
N-(5-bromo-2-pyridinyl)-1-(piperidine-3-carbonyl)piperidine-3-carboxamide
CID 119856395
N-(5-bromo-2-pyridinyl)-1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxamide
CID 55992546
(3R)-N-(5-bromo-2-pyridinyl)-1-(2-cyclopentylacetyl)piperidine-3-carboxamide
CID 95761683
N-(3-bromophenyl)-1-propanoylpiperidine-3-carboxamide
CID 47255103
N-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide
CID 55993827
N-(5-bromo-2-pyridinyl)-1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidine-3-carboxamide
CID 55992804
methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate
CID 51960685
(3S)-N-(5-bromo-2-pyridinyl)-1-[(3R)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide
CID 95345083
(3S)-N-(5-bromo-2-pyridinyl)-1-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide
CID 95345085
N-(5-bromo-2-pyridinyl)-1-(1-methyl-2-oxoquinoline-4-carbonyl)piperidine-3-carboxamide
CID 55931134
(3S)-N-(5-bromo-2-pyridinyl)-1-(3-cyclopentylpropanoyl)piperidine-3-carboxamide
CID 94134844

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[7-bromo-4-(ethylamino)quinolin-3-yl]carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[7-bromo-4-(ethylamino)quinolin-3-yl]carbamoyl]piperidine-1-carboxylic acid (CID 170313096) is (3S)-3-[[7-bromo-4-(ethylamino)quinolin-3-yl]carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[7-bromo-4-(ethylamino)quinolin-3-yl]carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[7-bromo-4-(ethylamino)quinolin-3-yl]carbamoyl]piperidine-1-carboxylic acid is CCNc1c(NC(=O)[C@H]2CCCN(C(=O)O)C2)cnc2cc(Br)ccc12.
What is the InChIKey of (3S)-3-[[7-bromo-4-(ethylamino)quinolin-3-yl]carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is PHGWFFXHWWHEPL-NSHDSACASA-N. The full InChI is InChI=1S/C18H21BrN4O3/c1-2-20-16-13-6-5-12(19)8-14(13)21-9-15(16)22-17(24)11-4-3-7-23(10-11)18(25)26/h5-6,8-9,11H,2-4,7,10H2,1H3,(H,20,21)(H,22,24)(H,25,26)/t11-/m0/s1.
What are the key properties of (3S)-3-[[7-bromo-4-(ethylamino)quinolin-3-yl]carbamoyl]piperidine-1-carboxylic acid?
(3S)-3-[[7-bromo-4-(ethylamino)quinolin-3-yl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 421.30 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[7-bromo-4-(ethylamino)quinolin-3-yl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170313096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).