5-amino-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]-1H-imidazole-2-carboxamide

C29H39N5O4 — CID 71019392

IUPAC5-amino-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]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3C[C@@]4(C)O[C@@](C)(C3)[C@@H]3OC(C)(C)O[C@@H]34)ccc2NC(=O)c2ncc(N)[nH]2)CC1
InChIInChI=1S/C29H39N5O4/c1-26(2)11-9-16(10-12-26)21-19(33-25(35)24-31-15-20(30)34-24)8-7-18(32-21)17-13-28(5)22-23(29(6,14-17)38-28)37-27(3,4)36-22/h7-9,15,17,22-23H,10-14,30H2,1-6H3,(H,31,34)(H,33,35)/t17?,22-,23+,28+,29-
InChIKeyIVYRGIQBCLUYPE-ZXCOLDSFSA-N
MW521.66 g/mol
LogP5.18
Rot. Bonds4

About 5-amino-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]-1H-imidazole-2-carboxamide

5-amino-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]-1H-imidazole-2-carboxamide (PubChem CID 71019392) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is 5-amino-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]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-amino-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]-1H-imidazole-2-carboxamide
PubChem CID71019392
Molecular FormulaC29H39N5O4
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC Name5-amino-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]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3C[C@@]4(C)O[C@@](C)(C3)[C@@H]3OC(C)(C)O[C@@H]34)ccc2NC(=O)c2ncc(N)[nH]2)CC1
InChIInChI=1S/C29H39N5O4/c1-26(2)11-9-16(10-12-26)21-19(33-25(35)24-31-15-20(30)34-24)8-7-18(32-21)17-13-28(5)22-23(29(6,14-17)38-28)37-27(3,4)36-22/h7-9,15,17,22-23H,10-14,30H2,1-6H3,(H,31,34)(H,33,35)/t17?,22-,23+,28+,29-
InChIKeyIVYRGIQBCLUYPE-ZXCOLDSFSA-N
XLogP5.18
TPSA124.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-amino-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]-1H-imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-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]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-amino-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]-1H-imidazole-2-carboxamide (CID 71019392) is 5-amino-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]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-amino-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]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-amino-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]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2nc(C3C[C@@]4(C)O[C@@](C)(C3)[C@@H]3OC(C)(C)O[C@@H]34)ccc2NC(=O)c2ncc(N)[nH]2)CC1.
What is the InChIKey of 5-amino-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]-1H-imidazole-2-carboxamide?
The InChIKey is IVYRGIQBCLUYPE-ZXCOLDSFSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-26(2)11-9-16(10-12-26)21-19(33-25(35)24-31-15-20(30)34-24)8-7-18(32-21)17-13-28(5)22-23(29(6,14-17)38-28)37-27(3,4)36-22/h7-9,15,17,22-23H,10-14,30H2,1-6H3,(H,31,34)(H,33,35)/t17?,22-,23+,28+,29-.
What are the key properties of 5-amino-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]-1H-imidazole-2-carboxamide?
5-amino-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]-1H-imidazole-2-carboxamide has a molecular weight of 521.66 g/mol, XLogP of 5.18, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-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]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 71019392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).