2-[(5-ethanimidoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)methyl]-N-[2-(2-hydroxynaphthalen-1-yl)ethyl]-3-methylbenzimidazole-5-carboxamide

C30H31N7O2 — CID 18538042

IUPAC2-[(5-ethanimidoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)methyl]-N-[2-(2-hydroxynaphthalen-1-yl)ethyl]-3-methylbenzimidazole-5-carboxamide
SMILES[H]/N=C(\C)N1CCc2nc(Cc3nc4ccc(C(=O)NCCc5c(O)ccc6ccccc56)cc4n3C)[nH]c2C1
InChIInChI=1S/C30H31N7O2/c1-18(31)37-14-12-23-25(17-37)34-28(33-23)16-29-35-24-9-7-20(15-26(24)36(29)2)30(39)32-13-11-22-21-6-4-3-5-19(21)8-10-27(22)38/h3-10,15,31,38H,11-14,16-17H2,1-2H3,(H,32,39)(H,33,34)/b31-18+
InChIKeyNWAXVDHKLJWHNU-FDAWAROLSA-N
MW521.63 g/mol
LogP4.07
Rot. Bonds6

About 2-[(5-ethanimidoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)methyl]-N-[2-(2-hydroxynaphthalen-1-yl)ethyl]-3-methylbenzimidazole-5-carboxamide

2-[(5-ethanimidoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)methyl]-N-[2-(2-hydroxynaphthalen-1-yl)ethyl]-3-methylbenzimidazole-5-carboxamide (PubChem CID 18538042) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 2-[(5-ethanimidoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)methyl]-N-[2-(2-hydroxynaphthalen-1-yl)ethyl]-3-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(5-ethanimidoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)methyl]-N-[2-(2-hydroxynaphthalen-1-yl)ethyl]-3-methylbenzimidazole-5-carboxamide
PubChem CID18538042
Molecular FormulaC30H31N7O2
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC Name2-[(5-ethanimidoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)methyl]-N-[2-(2-hydroxynaphthalen-1-yl)ethyl]-3-methylbenzimidazole-5-carboxamide
SMILES[H]/N=C(\C)N1CCc2nc(Cc3nc4ccc(C(=O)NCCc5c(O)ccc6ccccc56)cc4n3C)[nH]c2C1
InChIInChI=1S/C30H31N7O2/c1-18(31)37-14-12-23-25(17-37)34-28(33-23)16-29-35-24-9-7-20(15-26(24)36(29)2)30(39)32-13-11-22-21-6-4-3-5-19(21)8-10-27(22)38/h3-10,15,31,38H,11-14,16-17H2,1-2H3,(H,32,39)(H,33,34)/b31-18+
InChIKeyNWAXVDHKLJWHNU-FDAWAROLSA-N
XLogP4.07
TPSA122.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethanimidoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)methyl]-N-[2-(2-hydroxynaphthalen-1-yl)ethyl]-3-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[(5-ethanimidoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)methyl]-N-[2-(2-hydroxynaphthalen-1-yl)ethyl]-3-methylbenzimidazole-5-carboxamide (CID 18538042) is 2-[(5-ethanimidoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)methyl]-N-[2-(2-hydroxynaphthalen-1-yl)ethyl]-3-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(5-ethanimidoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)methyl]-N-[2-(2-hydroxynaphthalen-1-yl)ethyl]-3-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[(5-ethanimidoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)methyl]-N-[2-(2-hydroxynaphthalen-1-yl)ethyl]-3-methylbenzimidazole-5-carboxamide is [H]/N=C(\C)N1CCc2nc(Cc3nc4ccc(C(=O)NCCc5c(O)ccc6ccccc56)cc4n3C)[nH]c2C1.
What is the InChIKey of 2-[(5-ethanimidoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)methyl]-N-[2-(2-hydroxynaphthalen-1-yl)ethyl]-3-methylbenzimidazole-5-carboxamide?
The InChIKey is NWAXVDHKLJWHNU-FDAWAROLSA-N. The full InChI is InChI=1S/C30H31N7O2/c1-18(31)37-14-12-23-25(17-37)34-28(33-23)16-29-35-24-9-7-20(15-26(24)36(29)2)30(39)32-13-11-22-21-6-4-3-5-19(21)8-10-27(22)38/h3-10,15,31,38H,11-14,16-17H2,1-2H3,(H,32,39)(H,33,34)/b31-18+.
What are the key properties of 2-[(5-ethanimidoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)methyl]-N-[2-(2-hydroxynaphthalen-1-yl)ethyl]-3-methylbenzimidazole-5-carboxamide?
2-[(5-ethanimidoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)methyl]-N-[2-(2-hydroxynaphthalen-1-yl)ethyl]-3-methylbenzimidazole-5-carboxamide has a molecular weight of 521.63 g/mol, XLogP of 4.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethanimidoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)methyl]-N-[2-(2-hydroxynaphthalen-1-yl)ethyl]-3-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 18538042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).