(6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

C26H35N5O — CID 70358545

IUPAC(6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C(C)(C)C)C[C@H]2N(C)C1)c1ncc[nH]1
InChIInChI=1S/C26H35N5O/c1-6-20(24-27-10-11-28-24)29-25(32)17-12-19-18-8-7-9-21-23(18)16(13-22(19)30(5)14-17)15-31(21)26(2,3)4/h7-11,15,17,19-20,22H,6,12-14H2,1-5H3,(H,27,28)(H,29,32)/t17-,19-,20?,22-/m1/s1
InChIKeyQPRHFBZLANSIAT-ZSQDWFPXSA-N
MW433.60 g/mol
LogP4.35
Rot. Bonds4

About (6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide

(6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (PubChem CID 70358545) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is (6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.

Molecular Properties

Compound Name(6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
PubChem CID70358545
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name(6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILESCCC(NC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C(C)(C)C)C[C@H]2N(C)C1)c1ncc[nH]1
InChIInChI=1S/C26H35N5O/c1-6-20(24-27-10-11-28-24)29-25(32)17-12-19-18-8-7-9-21-23(18)16(13-22(19)30(5)14-17)15-31(21)26(2,3)4/h7-11,15,17,19-20,22H,6,12-14H2,1-5H3,(H,27,28)(H,29,32)/t17-,19-,20?,22-/m1/s1
InChIKeyQPRHFBZLANSIAT-ZSQDWFPXSA-N
XLogP4.35
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The IUPAC name of (6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide (CID 70358545) is (6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide.
What is the SMILES notation for (6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The canonical SMILES for (6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is CCC(NC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C(C)(C)C)C[C@H]2N(C)C1)c1ncc[nH]1.
What is the InChIKey of (6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
The InChIKey is QPRHFBZLANSIAT-ZSQDWFPXSA-N. The full InChI is InChI=1S/C26H35N5O/c1-6-20(24-27-10-11-28-24)29-25(32)17-12-19-18-8-7-9-21-23(18)16(13-22(19)30(5)14-17)15-31(21)26(2,3)4/h7-11,15,17,19-20,22H,6,12-14H2,1-5H3,(H,27,28)(H,29,32)/t17-,19-,20?,22-/m1/s1.
What are the key properties of (6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide?
(6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide has a molecular weight of 433.60 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,10aR)-4-tert-butyl-N-[1-(1H-imidazol-2-yl)propyl]-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide is sourced from PubChem (CID 70358545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).