6-[(2E,4E,6S)-1-(cyclopentylmethylamino)-2,6-dimethylocta-2,4,7-trien-4-yl]-2-[(7R)-7-methyl-4-(4-methylimidazol-1-yl)-1,6,7,8-tetrahydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-3-amine

C36H47N7 — CID 145251962

IUPAC6-[(2E,4E,6S)-1-(cyclopentylmethylamino)-2,6-dimethylocta-2,4,7-trien-4-yl]-2-[(7R)-7-methyl-4-(4-methylimidazol-1-yl)-1,6,7,8-tetrahydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-3-amine
SMILES[H]/N=C(/c1cc2c([nH]1)C[C@H](C)CC=C2n1cnc(C)c1)c1nc(C(/C=C(\C)CNCC2CCCC2)=C/[C@@H](C)C=C)ccc1N
InChIInChI=1S/C36H47N7/c1-6-23(2)15-28(16-25(4)19-39-20-27-9-7-8-10-27)31-13-12-30(37)36(42-31)35(38)33-18-29-32(41-33)17-24(3)11-14-34(29)43-21-26(5)40-22-43/h6,12-16,18,21-24,27,38-39,41H,1,7-11,17,19-20,37H2,2-5H3/b25-16+,28-15+,38-35-/t23-,24+/m0/s1
InChIKeyIRIBMJXLIGFDLX-KYFOLZMCSA-N
MW577.82 g/mol
LogP7.32
Rot. Bonds11

About 6-[(2E,4E,6S)-1-(cyclopentylmethylamino)-2,6-dimethylocta-2,4,7-trien-4-yl]-2-[(7R)-7-methyl-4-(4-methylimidazol-1-yl)-1,6,7,8-tetrahydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-3-amine

6-[(2E,4E,6S)-1-(cyclopentylmethylamino)-2,6-dimethylocta-2,4,7-trien-4-yl]-2-[(7R)-7-methyl-4-(4-methylimidazol-1-yl)-1,6,7,8-tetrahydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-3-amine (PubChem CID 145251962) has the molecular formula C36H47N7 and a molecular weight of 577.82 g/mol. Its IUPAC name is 6-[(2E,4E,6S)-1-(cyclopentylmethylamino)-2,6-dimethylocta-2,4,7-trien-4-yl]-2-[(7R)-7-methyl-4-(4-methylimidazol-1-yl)-1,6,7,8-tetrahydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-3-amine.

Molecular Properties

Compound Name6-[(2E,4E,6S)-1-(cyclopentylmethylamino)-2,6-dimethylocta-2,4,7-trien-4-yl]-2-[(7R)-7-methyl-4-(4-methylimidazol-1-yl)-1,6,7,8-tetrahydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-3-amine
PubChem CID145251962
Molecular FormulaC36H47N7
Molecular Weight577.82 g/mol
Exact Mass577.39
IUPAC Name6-[(2E,4E,6S)-1-(cyclopentylmethylamino)-2,6-dimethylocta-2,4,7-trien-4-yl]-2-[(7R)-7-methyl-4-(4-methylimidazol-1-yl)-1,6,7,8-tetrahydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-3-amine
SMILES[H]/N=C(/c1cc2c([nH]1)C[C@H](C)CC=C2n1cnc(C)c1)c1nc(C(/C=C(\C)CNCC2CCCC2)=C/[C@@H](C)C=C)ccc1N
InChIInChI=1S/C36H47N7/c1-6-23(2)15-28(16-25(4)19-39-20-27-9-7-8-10-27)31-13-12-30(37)36(42-31)35(38)33-18-29-32(41-33)17-24(3)11-14-34(29)43-21-26(5)40-22-43/h6,12-16,18,21-24,27,38-39,41H,1,7-11,17,19-20,37H2,2-5H3/b25-16+,28-15+,38-35-/t23-,24+/m0/s1
InChIKeyIRIBMJXLIGFDLX-KYFOLZMCSA-N
XLogP7.32
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.82
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E,4E,6S)-1-(cyclopentylmethylamino)-2,6-dimethylocta-2,4,7-trien-4-yl]-2-[(7R)-7-methyl-4-(4-methylimidazol-1-yl)-1,6,7,8-tetrahydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-3-amine?
The IUPAC name of 6-[(2E,4E,6S)-1-(cyclopentylmethylamino)-2,6-dimethylocta-2,4,7-trien-4-yl]-2-[(7R)-7-methyl-4-(4-methylimidazol-1-yl)-1,6,7,8-tetrahydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-3-amine (CID 145251962) is 6-[(2E,4E,6S)-1-(cyclopentylmethylamino)-2,6-dimethylocta-2,4,7-trien-4-yl]-2-[(7R)-7-methyl-4-(4-methylimidazol-1-yl)-1,6,7,8-tetrahydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-3-amine.
What is the SMILES notation for 6-[(2E,4E,6S)-1-(cyclopentylmethylamino)-2,6-dimethylocta-2,4,7-trien-4-yl]-2-[(7R)-7-methyl-4-(4-methylimidazol-1-yl)-1,6,7,8-tetrahydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-3-amine?
The canonical SMILES for 6-[(2E,4E,6S)-1-(cyclopentylmethylamino)-2,6-dimethylocta-2,4,7-trien-4-yl]-2-[(7R)-7-methyl-4-(4-methylimidazol-1-yl)-1,6,7,8-tetrahydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-3-amine is [H]/N=C(/c1cc2c([nH]1)C[C@H](C)CC=C2n1cnc(C)c1)c1nc(C(/C=C(\C)CNCC2CCCC2)=C/[C@@H](C)C=C)ccc1N.
What is the InChIKey of 6-[(2E,4E,6S)-1-(cyclopentylmethylamino)-2,6-dimethylocta-2,4,7-trien-4-yl]-2-[(7R)-7-methyl-4-(4-methylimidazol-1-yl)-1,6,7,8-tetrahydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-3-amine?
The InChIKey is IRIBMJXLIGFDLX-KYFOLZMCSA-N. The full InChI is InChI=1S/C36H47N7/c1-6-23(2)15-28(16-25(4)19-39-20-27-9-7-8-10-27)31-13-12-30(37)36(42-31)35(38)33-18-29-32(41-33)17-24(3)11-14-34(29)43-21-26(5)40-22-43/h6,12-16,18,21-24,27,38-39,41H,1,7-11,17,19-20,37H2,2-5H3/b25-16+,28-15+,38-35-/t23-,24+/m0/s1.
What are the key properties of 6-[(2E,4E,6S)-1-(cyclopentylmethylamino)-2,6-dimethylocta-2,4,7-trien-4-yl]-2-[(7R)-7-methyl-4-(4-methylimidazol-1-yl)-1,6,7,8-tetrahydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-3-amine?
6-[(2E,4E,6S)-1-(cyclopentylmethylamino)-2,6-dimethylocta-2,4,7-trien-4-yl]-2-[(7R)-7-methyl-4-(4-methylimidazol-1-yl)-1,6,7,8-tetrahydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-3-amine has a molecular weight of 577.82 g/mol, XLogP of 7.32, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E,4E,6S)-1-(cyclopentylmethylamino)-2,6-dimethylocta-2,4,7-trien-4-yl]-2-[(7R)-7-methyl-4-(4-methylimidazol-1-yl)-1,6,7,8-tetrahydrocyclohepta[b]pyrrole-2-carboximidoyl]pyridin-3-amine is sourced from PubChem (CID 145251962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).