N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-(methyliminomethyl)-1H-imidazole-2-carboxamide

C31H41N5O4 — CID 137300800

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-(methyliminomethyl)-1H-imidazole-2-carboxamide
SMILESC/N=C/c1cnc(C(=O)Nc2ccc(C3C[C@@]4(C)O[C@@](C)(C3)[C@@H]3OC(C)(C)O[C@@H]34)nc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C31H41N5O4/c1-28(2)12-10-18(11-13-28)23-22(36-27(37)26-33-17-20(34-26)16-32-7)9-8-21(35-23)19-14-30(5)24-25(31(6,15-19)40-30)39-29(3,4)38-24/h8-10,16-17,19,24-25H,11-15H2,1-7H3,(H,33,34)(H,36,37)/b32-16+/t19?,24-,25+,30+,31-
InChIKeyYQSDBQHSEGHEHM-FNJCKSSWSA-N
MW547.70 g/mol
LogP5.64
Rot. Bonds5

About N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-(methyliminomethyl)-1H-imidazole-2-carboxamide

N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-(methyliminomethyl)-1H-imidazole-2-carboxamide (PubChem CID 137300800) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-(methyliminomethyl)-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-(methyliminomethyl)-1H-imidazole-2-carboxamide
PubChem CID137300800
Molecular FormulaC31H41N5O4
Molecular Weight547.70 g/mol
Exact Mass547.32
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-(methyliminomethyl)-1H-imidazole-2-carboxamide
SMILESC/N=C/c1cnc(C(=O)Nc2ccc(C3C[C@@]4(C)O[C@@](C)(C3)[C@@H]3OC(C)(C)O[C@@H]34)nc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C31H41N5O4/c1-28(2)12-10-18(11-13-28)23-22(36-27(37)26-33-17-20(34-26)16-32-7)9-8-21(35-23)19-14-30(5)24-25(31(6,15-19)40-30)39-29(3,4)38-24/h8-10,16-17,19,24-25H,11-15H2,1-7H3,(H,33,34)(H,36,37)/b32-16+/t19?,24-,25+,30+,31-
InChIKeyYQSDBQHSEGHEHM-FNJCKSSWSA-N
XLogP5.64
TPSA110.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-(methyliminomethyl)-1H-imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-(methyliminomethyl)-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-(methyliminomethyl)-1H-imidazole-2-carboxamide (CID 137300800) is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-(methyliminomethyl)-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-(methyliminomethyl)-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-(methyliminomethyl)-1H-imidazole-2-carboxamide is C/N=C/c1cnc(C(=O)Nc2ccc(C3C[C@@]4(C)O[C@@](C)(C3)[C@@H]3OC(C)(C)O[C@@H]34)nc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-(methyliminomethyl)-1H-imidazole-2-carboxamide?
The InChIKey is YQSDBQHSEGHEHM-FNJCKSSWSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-28(2)12-10-18(11-13-28)23-22(36-27(37)26-33-17-20(34-26)16-32-7)9-8-21(35-23)19-14-30(5)24-25(31(6,15-19)40-30)39-29(3,4)38-24/h8-10,16-17,19,24-25H,11-15H2,1-7H3,(H,33,34)(H,36,37)/b32-16+/t19?,24-,25+,30+,31-.
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-(methyliminomethyl)-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-(methyliminomethyl)-1H-imidazole-2-carboxamide has a molecular weight of 547.70 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-5-(methyliminomethyl)-1H-imidazole-2-carboxamide is sourced from PubChem (CID 137300800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).