6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid

C37H43BrN4O6 — CID 161134019

IUPAC6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid
SMILESCc1cc(Br)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.Cc1cc(C(=O)O)cc2cc(NC3CCC4(CC3)OCCO4)ncc12
InChIInChI=1S/C19H22N2O4.C18H21BrN2O2/c1-12-8-14(18(22)23)9-13-10-17(20-11-16(12)13)21-15-2-4-19(5-3-15)24-6-7-25-19;1-12-8-14(19)9-13-10-17(20-11-16(12)13)21-15-2-4-18(5-3-15)22-6-7-23-18/h8-11,15H,2-7H2,1H3,(H,20,21)(H,22,23);8-11,15H,2-7H2,1H3,(H,20,21)
InChIKeyUMOFBOVDNJWWJK-UHFFFAOYSA-N
MW719.68 g/mol
LogP7.74
Rot. Bonds5

About 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid

6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid (PubChem CID 161134019) has the molecular formula C37H43BrN4O6 and a molecular weight of 719.68 g/mol. Its IUPAC name is 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid
PubChem CID161134019
Molecular FormulaC37H43BrN4O6
Molecular Weight719.68 g/mol
Exact Mass718.24
IUPAC Name6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid
SMILESCc1cc(Br)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.Cc1cc(C(=O)O)cc2cc(NC3CCC4(CC3)OCCO4)ncc12
InChIInChI=1S/C19H22N2O4.C18H21BrN2O2/c1-12-8-14(18(22)23)9-13-10-17(20-11-16(12)13)21-15-2-4-19(5-3-15)24-6-7-25-19;1-12-8-14(19)9-13-10-17(20-11-16(12)13)21-15-2-4-18(5-3-15)22-6-7-23-18/h8-11,15H,2-7H2,1H3,(H,20,21)(H,22,23);8-11,15H,2-7H2,1H3,(H,20,21)
InChIKeyUMOFBOVDNJWWJK-UHFFFAOYSA-N
XLogP7.74
TPSA124.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.68
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid?
The IUPAC name of 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid (CID 161134019) is 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid.
What is the SMILES notation for 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid?
The canonical SMILES for 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid is Cc1cc(Br)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.Cc1cc(C(=O)O)cc2cc(NC3CCC4(CC3)OCCO4)ncc12.
What is the InChIKey of 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid?
The InChIKey is UMOFBOVDNJWWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4.C18H21BrN2O2/c1-12-8-14(18(22)23)9-13-10-17(20-11-16(12)13)21-15-2-4-19(5-3-15)24-6-7-25-19;1-12-8-14(19)9-13-10-17(20-11-16(12)13)21-15-2-4-18(5-3-15)22-6-7-23-18/h8-11,15H,2-7H2,1H3,(H,20,21)(H,22,23);8-11,15H,2-7H2,1H3,(H,20,21).
What are the key properties of 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid?
6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid has a molecular weight of 719.68 g/mol, XLogP of 7.74, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)-8-methylisoquinolin-3-amine;3-(1,4-dioxaspiro[4.5]decan-8-ylamino)-8-methylisoquinoline-6-carboxylic acid is sourced from PubChem (CID 161134019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).