N-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone

C29H33N9O2 — CID 67689869

IUPACN-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone
SMILESCCCN1CCC[C@@H]2c3cccc4c3c(c(C)n4NC(=O)n3ccnc3)C[C@H]21.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C22H27N5O.C7H6N4O/c1-3-10-25-11-5-7-16-17-6-4-8-19-21(17)18(13-20(16)25)15(2)27(19)24-22(28)26-12-9-23-14-26;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h4,6,8-9,12,14,16,20H,3,5,7,10-11,13H2,1-2H3,(H,24,28);1-6H/t16-,20-;/m1./s1
InChIKeyOBEKLTUCACYLDN-KYSFMIDTSA-N
MW539.64 g/mol
LogP4.47
Rot. Bonds3

About N-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone

N-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone (PubChem CID 67689869) has the molecular formula C29H33N9O2 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone.

Molecular Properties

Compound NameN-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone
PubChem CID67689869
Molecular FormulaC29H33N9O2
Molecular Weight539.64 g/mol
Exact Mass539.28
IUPAC NameN-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone
SMILESCCCN1CCC[C@@H]2c3cccc4c3c(c(C)n4NC(=O)n3ccnc3)C[C@H]21.O=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C22H27N5O.C7H6N4O/c1-3-10-25-11-5-7-16-17-6-4-8-19-21(17)18(13-20(16)25)15(2)27(19)24-22(28)26-12-9-23-14-26;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h4,6,8-9,12,14,16,20H,3,5,7,10-11,13H2,1-2H3,(H,24,28);1-6H/t16-,20-;/m1./s1
InChIKeyOBEKLTUCACYLDN-KYSFMIDTSA-N
XLogP4.47
TPSA107.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone with MolForge

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Related Compounds

3-[(6aR,10aR)-5,7-dipropyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57201760
N-[(6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-2-methylpropanamide
CID 57257675
3-[(6aR,10aR)-5-(1-hydroxypropyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57284103
3-[(6aR,10aR)-5-(2-hydroxypropan-2-yl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57147787
3-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-dimethylurea
CID 57147810
methyl (6aR,10aR)-5-ethyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 67885308
(6aR)-4-isothiocyanato-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline
CID 57274660
methyl (6aR,10aR)-5-(hydroxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-4-carboxylate
CID 67885465
3-[(6aR,10aR)-5,7-diethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57307435
3-[(6aR,10aR)-7-ethyl-5-(morpholin-4-ylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57186554
3-[(6aR,10aR)-7-(cyclopropylmethyl)-5-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]-1,1-diethylurea
CID 57145364
2-[(6aR,10aR)-5-(methoxymethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]acetonitrile
CID 67885614

Frequently Asked Questions

What is the IUPAC name of N-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone?
The IUPAC name of N-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone (CID 67689869) is N-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone.
What is the SMILES notation for N-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone?
The canonical SMILES for N-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone is CCCN1CCC[C@@H]2c3cccc4c3c(c(C)n4NC(=O)n3ccnc3)C[C@H]21.O=C(n1ccnc1)n1ccnc1.
What is the InChIKey of N-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone?
The InChIKey is OBEKLTUCACYLDN-KYSFMIDTSA-N. The full InChI is InChI=1S/C22H27N5O.C7H6N4O/c1-3-10-25-11-5-7-16-17-6-4-8-19-21(17)18(13-20(16)25)15(2)27(19)24-22(28)26-12-9-23-14-26;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h4,6,8-9,12,14,16,20H,3,5,7,10-11,13H2,1-2H3,(H,24,28);1-6H/t16-,20-;/m1./s1.
What are the key properties of N-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone?
N-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone has a molecular weight of 539.64 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR,10aR)-5-methyl-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-4-yl]imidazole-1-carboxamide;di(imidazol-1-yl)methanone is sourced from PubChem (CID 67689869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).