6-[2-[3-tert-butyl-5-(3-hydroxypropylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide

C27H38BrN5O5 — CID 69458787

IUPAC6-[2-[3-tert-butyl-5-(3-hydroxypropylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(NCCCO)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C27H37N5O5.BrH/c1-7-37-21-13-17-14-32(25(28)22(17)31-23(21)26(35)29-5)15-20(34)16-11-18(27(2,3)4)24(36-6)19(12-16)30-9-8-10-33;/h11-13,28,30,33H,7-10,14-15H2,1-6H3,(H,29,35);1H/b28-25-;
InChIKeyYBXUNBDUQWDWKH-WLNXZIBISA-N
MW592.54 g/mol
LogP3.54
Rot. Bonds11

About 6-[2-[3-tert-butyl-5-(3-hydroxypropylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide

6-[2-[3-tert-butyl-5-(3-hydroxypropylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide (PubChem CID 69458787) has the molecular formula C27H38BrN5O5 and a molecular weight of 592.54 g/mol. Its IUPAC name is 6-[2-[3-tert-butyl-5-(3-hydroxypropylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide.

Molecular Properties

Compound Name6-[2-[3-tert-butyl-5-(3-hydroxypropylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide
PubChem CID69458787
Molecular FormulaC27H38BrN5O5
Molecular Weight592.54 g/mol
Exact Mass591.21
IUPAC Name6-[2-[3-tert-butyl-5-(3-hydroxypropylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide
SMILESBr.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(NCCCO)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C27H37N5O5.BrH/c1-7-37-21-13-17-14-32(25(28)22(17)31-23(21)26(35)29-5)15-20(34)16-11-18(27(2,3)4)24(36-6)19(12-16)30-9-8-10-33;/h11-13,28,30,33H,7-10,14-15H2,1-6H3,(H,29,35);1H/b28-25-;
InChIKeyYBXUNBDUQWDWKH-WLNXZIBISA-N
XLogP3.54
TPSA136.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.54
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-tert-butyl-5-(3-hydroxypropylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide?
The IUPAC name of 6-[2-[3-tert-butyl-5-(3-hydroxypropylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide (CID 69458787) is 6-[2-[3-tert-butyl-5-(3-hydroxypropylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide.
What is the SMILES notation for 6-[2-[3-tert-butyl-5-(3-hydroxypropylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide?
The canonical SMILES for 6-[2-[3-tert-butyl-5-(3-hydroxypropylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide is Br.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(NCCCO)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 6-[2-[3-tert-butyl-5-(3-hydroxypropylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide?
The InChIKey is YBXUNBDUQWDWKH-WLNXZIBISA-N. The full InChI is InChI=1S/C27H37N5O5.BrH/c1-7-37-21-13-17-14-32(25(28)22(17)31-23(21)26(35)29-5)15-20(34)16-11-18(27(2,3)4)24(36-6)19(12-16)30-9-8-10-33;/h11-13,28,30,33H,7-10,14-15H2,1-6H3,(H,29,35);1H/b28-25-;.
What are the key properties of 6-[2-[3-tert-butyl-5-(3-hydroxypropylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide?
6-[2-[3-tert-butyl-5-(3-hydroxypropylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide has a molecular weight of 592.54 g/mol, XLogP of 3.54, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-tert-butyl-5-(3-hydroxypropylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;hydrobromide is sourced from PubChem (CID 69458787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).