3-(4-carbamimidoylnaphthalen-1-yl)-7-methoxy-2,4-dimethyl-6-piperidin-4-yloxybenzimidazole-5-carboxylic acid

C27H29N5O4 — CID 150520893

IUPAC3-(4-carbamimidoylnaphthalen-1-yl)-7-methoxy-2,4-dimethyl-6-piperidin-4-yloxybenzimidazole-5-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(-n2c(C)nc3c(OC)c(OC4CCNCC4)c(C(=O)O)c(C)c32)c2ccccc12
InChIInChI=1S/C27H29N5O4/c1-14-21(27(33)34)24(36-16-10-12-30-13-11-16)25(35-3)22-23(14)32(15(2)31-22)20-9-8-19(26(28)29)17-6-4-5-7-18(17)20/h4-9,16,30H,10-13H2,1-3H3,(H3,28,29)(H,33,34)
InChIKeyIBUTUZTWSNFQEY-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.92
Rot. Bonds6

About 3-(4-carbamimidoylnaphthalen-1-yl)-7-methoxy-2,4-dimethyl-6-piperidin-4-yloxybenzimidazole-5-carboxylic acid

3-(4-carbamimidoylnaphthalen-1-yl)-7-methoxy-2,4-dimethyl-6-piperidin-4-yloxybenzimidazole-5-carboxylic acid (PubChem CID 150520893) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is 3-(4-carbamimidoylnaphthalen-1-yl)-7-methoxy-2,4-dimethyl-6-piperidin-4-yloxybenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-carbamimidoylnaphthalen-1-yl)-7-methoxy-2,4-dimethyl-6-piperidin-4-yloxybenzimidazole-5-carboxylic acid
PubChem CID150520893
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name3-(4-carbamimidoylnaphthalen-1-yl)-7-methoxy-2,4-dimethyl-6-piperidin-4-yloxybenzimidazole-5-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(-n2c(C)nc3c(OC)c(OC4CCNCC4)c(C(=O)O)c(C)c32)c2ccccc12
InChIInChI=1S/C27H29N5O4/c1-14-21(27(33)34)24(36-16-10-12-30-13-11-16)25(35-3)22-23(14)32(15(2)31-22)20-9-8-19(26(28)29)17-6-4-5-7-18(17)20/h4-9,16,30H,10-13H2,1-3H3,(H3,28,29)(H,33,34)
InChIKeyIBUTUZTWSNFQEY-UHFFFAOYSA-N
XLogP3.92
TPSA135.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(4-carbamimidoylnaphthalen-1-yl)-7-methoxy-2,4-dimethyl-6-piperidin-4-yloxybenzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamimidoylnaphthalen-1-yl)-7-methoxy-2,4-dimethyl-6-piperidin-4-yloxybenzimidazole-5-carboxylic acid?
The IUPAC name of 3-(4-carbamimidoylnaphthalen-1-yl)-7-methoxy-2,4-dimethyl-6-piperidin-4-yloxybenzimidazole-5-carboxylic acid (CID 150520893) is 3-(4-carbamimidoylnaphthalen-1-yl)-7-methoxy-2,4-dimethyl-6-piperidin-4-yloxybenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-carbamimidoylnaphthalen-1-yl)-7-methoxy-2,4-dimethyl-6-piperidin-4-yloxybenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(4-carbamimidoylnaphthalen-1-yl)-7-methoxy-2,4-dimethyl-6-piperidin-4-yloxybenzimidazole-5-carboxylic acid is [H]/N=C(\N)c1ccc(-n2c(C)nc3c(OC)c(OC4CCNCC4)c(C(=O)O)c(C)c32)c2ccccc12.
What is the InChIKey of 3-(4-carbamimidoylnaphthalen-1-yl)-7-methoxy-2,4-dimethyl-6-piperidin-4-yloxybenzimidazole-5-carboxylic acid?
The InChIKey is IBUTUZTWSNFQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-14-21(27(33)34)24(36-16-10-12-30-13-11-16)25(35-3)22-23(14)32(15(2)31-22)20-9-8-19(26(28)29)17-6-4-5-7-18(17)20/h4-9,16,30H,10-13H2,1-3H3,(H3,28,29)(H,33,34).
What are the key properties of 3-(4-carbamimidoylnaphthalen-1-yl)-7-methoxy-2,4-dimethyl-6-piperidin-4-yloxybenzimidazole-5-carboxylic acid?
3-(4-carbamimidoylnaphthalen-1-yl)-7-methoxy-2,4-dimethyl-6-piperidin-4-yloxybenzimidazole-5-carboxylic acid has a molecular weight of 487.56 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamimidoylnaphthalen-1-yl)-7-methoxy-2,4-dimethyl-6-piperidin-4-yloxybenzimidazole-5-carboxylic acid is sourced from PubChem (CID 150520893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).