2-(dimethylamino)-N-[2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide

C34H41N7O2 — CID 118196277

IUPAC2-(dimethylamino)-N-[2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)NC(=O)CN(C)C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C34H41N7O2/c1-22-32(40(6)38-37-22)25-18-29-31(35-20-25)27-13-12-26(34(2,3)36-30(42)21-39(4)5)19-28(27)41(29)33(23-10-8-7-9-11-23)24-14-16-43-17-15-24/h7-13,18-20,24,33H,14-17,21H2,1-6H3,(H,36,42)
InChIKeyHRBLNBYXNPWKEL-UHFFFAOYSA-N
MW579.75 g/mol
LogP5.22
Rot. Bonds8

About 2-(dimethylamino)-N-[2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide

2-(dimethylamino)-N-[2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide (PubChem CID 118196277) has the molecular formula C34H41N7O2 and a molecular weight of 579.75 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide
PubChem CID118196277
Molecular FormulaC34H41N7O2
Molecular Weight579.75 g/mol
Exact Mass579.33
IUPAC Name2-(dimethylamino)-N-[2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)NC(=O)CN(C)C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C34H41N7O2/c1-22-32(40(6)38-37-22)25-18-29-31(35-20-25)27-13-12-26(34(2,3)36-30(42)21-39(4)5)19-28(27)41(29)33(23-10-8-7-9-11-23)24-14-16-43-17-15-24/h7-13,18-20,24,33H,14-17,21H2,1-6H3,(H,36,42)
InChIKeyHRBLNBYXNPWKEL-UHFFFAOYSA-N
XLogP5.22
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(dimethylamino)-N-[2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide with MolForge

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Related Compounds

Bms-986158
CID 118196485
2-{(3M)-3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
CID 121422524
2-[6-fluoro-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 91810827
US10683290, Example 16
CID 122688445
Bet-IN-12
CID 153697670
2-[3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 153697687
US10112941, Example 278
CID 118196369
2-[3-(3,5-Dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118196502
US9725449, Example 29
CID 122686590
US10174024, Example 72
CID 122689884
US10174024, Example 71
CID 122689914
US9725449, Example 302
CID 122694924

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide (CID 118196277) is 2-(dimethylamino)-N-[2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide is Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)NC(=O)CN(C)C)cc3n(C(c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 2-(dimethylamino)-N-[2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide?
The InChIKey is HRBLNBYXNPWKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O2/c1-22-32(40(6)38-37-22)25-18-29-31(35-20-25)27-13-12-26(34(2,3)36-30(42)21-39(4)5)19-28(27)41(29)33(23-10-8-7-9-11-23)24-14-16-43-17-15-24/h7-13,18-20,24,33H,14-17,21H2,1-6H3,(H,36,42).
What are the key properties of 2-(dimethylamino)-N-[2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide?
2-(dimethylamino)-N-[2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide has a molecular weight of 579.75 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[2-[3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]propan-2-yl]acetamide is sourced from PubChem (CID 118196277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).