1-bromo-3-piperidin-1-ylisoquinoline;3-morpholin-4-ylisoquinoline-1-carboxylic acid

C28H29BrN4O3 — CID 161143162

IUPAC1-bromo-3-piperidin-1-ylisoquinoline;3-morpholin-4-ylisoquinoline-1-carboxylic acid
SMILESBrc1nc(N2CCCCC2)cc2ccccc12.O=C(O)c1nc(N2CCOCC2)cc2ccccc12
InChIInChI=1S/C14H15BrN2.C14H14N2O3/c15-14-12-7-3-2-6-11(12)10-13(16-14)17-8-4-1-5-9-17;17-14(18)13-11-4-2-1-3-10(11)9-12(15-13)16-5-7-19-8-6-16/h2-3,6-7,10H,1,4-5,8-9H2;1-4,9H,5-8H2,(H,17,18)
InChIKeyUNSDSABBXQEIOG-UHFFFAOYSA-N
MW549.47 g/mol
LogP5.76
Rot. Bonds3

About 1-bromo-3-piperidin-1-ylisoquinoline;3-morpholin-4-ylisoquinoline-1-carboxylic acid

1-bromo-3-piperidin-1-ylisoquinoline;3-morpholin-4-ylisoquinoline-1-carboxylic acid (PubChem CID 161143162) has the molecular formula C28H29BrN4O3 and a molecular weight of 549.47 g/mol. Its IUPAC name is 1-bromo-3-piperidin-1-ylisoquinoline;3-morpholin-4-ylisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name1-bromo-3-piperidin-1-ylisoquinoline;3-morpholin-4-ylisoquinoline-1-carboxylic acid
PubChem CID161143162
Molecular FormulaC28H29BrN4O3
Molecular Weight549.47 g/mol
Exact Mass548.14
IUPAC Name1-bromo-3-piperidin-1-ylisoquinoline;3-morpholin-4-ylisoquinoline-1-carboxylic acid
SMILESBrc1nc(N2CCCCC2)cc2ccccc12.O=C(O)c1nc(N2CCOCC2)cc2ccccc12
InChIInChI=1S/C14H15BrN2.C14H14N2O3/c15-14-12-7-3-2-6-11(12)10-13(16-14)17-8-4-1-5-9-17;17-14(18)13-11-4-2-1-3-10(11)9-12(15-13)16-5-7-19-8-6-16/h2-3,6-7,10H,1,4-5,8-9H2;1-4,9H,5-8H2,(H,17,18)
InChIKeyUNSDSABBXQEIOG-UHFFFAOYSA-N
XLogP5.76
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-bromo-3-piperidin-1-ylisoquinoline;3-morpholin-4-ylisoquinoline-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(1-bromoisoquinolin-3-yl)morpholine
CID 59264518
3-hydroxy-6-morpholin-4-yl-4-piperidin-1-ylpyridine-2-carboxylic acid
CID 69460728
[2-(1,4-oxazepan-4-yl)quinolin-4-yl]methanol
CID 62973118
[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 112853497
1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid
CID 43343329
2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid
CID 55139980
2-piperidin-1-ylquinoline-4-carboxamide
CID 22481833
4-[4-morpholin-4-yl-6-(6-piperidin-1-yl-2-pyridinyl)-1,3,5-triazin-2-yl]morpholine
CID 58508085
3-phenylisoquinoline-1-carboxylic acid
CID 13336383
4-[6-(azepan-1-yl)-2-methylpyrimidin-4-yl]morpholine
CID 112869889
4-(2-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-4-yl)morpholine
CID 67897493
1-(1,4-oxazepan-4-yl)isoquinoline-4-carboxylic acid
CID 106766993

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-piperidin-1-ylisoquinoline;3-morpholin-4-ylisoquinoline-1-carboxylic acid?
The IUPAC name of 1-bromo-3-piperidin-1-ylisoquinoline;3-morpholin-4-ylisoquinoline-1-carboxylic acid (CID 161143162) is 1-bromo-3-piperidin-1-ylisoquinoline;3-morpholin-4-ylisoquinoline-1-carboxylic acid.
What is the SMILES notation for 1-bromo-3-piperidin-1-ylisoquinoline;3-morpholin-4-ylisoquinoline-1-carboxylic acid?
The canonical SMILES for 1-bromo-3-piperidin-1-ylisoquinoline;3-morpholin-4-ylisoquinoline-1-carboxylic acid is Brc1nc(N2CCCCC2)cc2ccccc12.O=C(O)c1nc(N2CCOCC2)cc2ccccc12.
What is the InChIKey of 1-bromo-3-piperidin-1-ylisoquinoline;3-morpholin-4-ylisoquinoline-1-carboxylic acid?
The InChIKey is UNSDSABBXQEIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2.C14H14N2O3/c15-14-12-7-3-2-6-11(12)10-13(16-14)17-8-4-1-5-9-17;17-14(18)13-11-4-2-1-3-10(11)9-12(15-13)16-5-7-19-8-6-16/h2-3,6-7,10H,1,4-5,8-9H2;1-4,9H,5-8H2,(H,17,18).
What are the key properties of 1-bromo-3-piperidin-1-ylisoquinoline;3-morpholin-4-ylisoquinoline-1-carboxylic acid?
1-bromo-3-piperidin-1-ylisoquinoline;3-morpholin-4-ylisoquinoline-1-carboxylic acid has a molecular weight of 549.47 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-piperidin-1-ylisoquinoline;3-morpholin-4-ylisoquinoline-1-carboxylic acid is sourced from PubChem (CID 161143162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).