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

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

6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide (PubChem CID 67138123) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name	6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
PubChem CID	67138123
Molecular Formula	C27H37N5O4
Molecular Weight	495.62 g/mol
Exact Mass	495.28
IUPAC Name	6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
SMILES	[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)C)c(OCC)c(C(C)(C)C)c1
InChI	InChI=1S/C27H37N5O4/c1-9-35-21-13-17-14-32(25(28)22(17)30-23(21)26(34)29-6)15-20(33)16-11-18(27(3,4)5)24(36-10-2)19(12-16)31(7)8/h11-13,28H,9-10,14-15H2,1-8H3,(H,29,34)/b28-25-
InChIKey	JEQHSCCNFJZRNG-FVDSYPCUSA-N
XLogP	3.63
TPSA	107.85 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

The IUPAC name of 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide (CID 67138123) is 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide.

What is the SMILES notation for 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

The canonical SMILES for 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide is [H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N(C)C)c(OCC)c(C(C)(C)C)c1.

What is the InChIKey of 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

The InChIKey is JEQHSCCNFJZRNG-FVDSYPCUSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-9-35-21-13-17-14-32(25(28)22(17)30-23(21)26(34)29-6)15-20(33)16-11-18(27(3,4)5)24(36-10-2)19(12-16)31(7)8/h11-13,28H,9-10,14-15H2,1-8H3,(H,29,34)/b28-25-.

What are the key properties of 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide has a molecular weight of 495.62 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide is sourced from PubChem (CID 67138123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).