N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide

C27H26N6O — CID 121265898

IUPACN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide
SMILESCn1cc(CCC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c2ccccc21
InChIInChI=1S/C27H26N6O/c1-32-15-17(20-5-2-3-7-22(20)32)9-14-24(34)31-18-10-12-19(13-11-18)33-23-8-4-6-21(23)25-26(33)27(28)30-16-29-25/h2-3,5,7,10-13,15-16H,4,6,8-9,14H2,1H3,(H,31,34)(H2,28,29,30)
InChIKeyBDLDRSCYGNSLQT-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.55
Rot. Bonds5

About N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide

N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide (PubChem CID 121265898) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide.

Molecular Properties

Compound NameN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide
PubChem CID121265898
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC NameN-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide
SMILESCn1cc(CCC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c2ccccc21
InChIInChI=1S/C27H26N6O/c1-32-15-17(20-5-2-3-7-22(20)32)9-14-24(34)31-18-10-12-19(13-11-18)33-23-8-4-6-21(23)25-26(33)27(28)30-16-29-25/h2-3,5,7,10-13,15-16H,4,6,8-9,14H2,1H3,(H,31,34)(H2,28,29,30)
InChIKeyBDLDRSCYGNSLQT-UHFFFAOYSA-N
XLogP4.55
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide with MolForge

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Related Compounds

1-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-phenylurea
CID 66556746
2-amino-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-2-phenylacetamide
CID 121265512
7-(4-aminophenyl)-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine;benzyl N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]carbamate;methane
CID 161036604
(Z)-N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-6,6-difluoro-5-(methylideneamino)oxyhex-4-enamide
CID 145054625
3-(1-methylindol-3-yl)-N-(2-methyl-1,2,4-triazol-3-yl)propanamide
CID 71917336
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylindol-5-yl)acetamide
CID 121265797
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylpyrazol-3-yl)acetamide
CID 121265686
2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]acetamide
CID 121265586
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]formamide;1-(difluoromethyl)-4-ethylpyrazole
CID 145054629
3-(1-methylindol-3-yl)-N-propan-2-ylpropanamide
CID 110847846
N-(5-methyl-1H-imidazol-2-yl)-3-(1-methylindol-3-yl)propanamide
CID 71913209
N-ethyl-3-(1-methylindol-3-yl)propanamide
CID 167074114

Frequently Asked Questions

What is the IUPAC name of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide?
The IUPAC name of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide (CID 121265898) is N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide.
What is the SMILES notation for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide?
The canonical SMILES for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide is Cn1cc(CCC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c2ccccc21.
What is the InChIKey of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide?
The InChIKey is BDLDRSCYGNSLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-32-15-17(20-5-2-3-7-22(20)32)9-14-24(34)31-18-10-12-19(13-11-18)33-23-8-4-6-21(23)25-26(33)27(28)30-16-29-25/h2-3,5,7,10-13,15-16H,4,6,8-9,14H2,1H3,(H,31,34)(H2,28,29,30).
What are the key properties of N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide?
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide has a molecular weight of 450.55 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(1-methylindol-3-yl)propanamide is sourced from PubChem (CID 121265898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).