1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide

C27H28N6O2 — CID 130423820

IUPAC1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CC1COCCN1C2
InChIInChI=1S/C27H28N6O2/c1-17-12-21-20(25(28)34)8-5-9-24(21)33(17)27-30-23-15-32-10-11-35-16-19(32)13-22(23)26(31-27)29-14-18-6-3-2-4-7-18/h2-9,12,19H,10-11,13-16H2,1H3,(H2,28,34)(H,29,30,31)
InChIKeyCXQJORGYMSSHQS-UHFFFAOYSA-N
MW468.56 g/mol
LogP3.20
Rot. Bonds5

About 1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide

1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide (PubChem CID 130423820) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide.

Molecular Properties

Compound Name1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide
PubChem CID130423820
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CC1COCCN1C2
InChIInChI=1S/C27H28N6O2/c1-17-12-21-20(25(28)34)8-5-9-24(21)33(17)27-30-23-15-32-10-11-35-16-19(32)13-22(23)26(31-27)29-14-18-6-3-2-4-7-18/h2-9,12,19H,10-11,13-16H2,1H3,(H2,28,34)(H,29,30,31)
InChIKeyCXQJORGYMSSHQS-UHFFFAOYSA-N
XLogP3.20
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide with MolForge

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Related Compounds

1-[4-(benzylamino)-6,8,9,10,11,11a-hexahydro-5H-pyrimido[4,5-a]quinolizin-2-yl]-2-methylindole-4-carboxamide
CID 130423782
1-[4-(benzylamino)-5-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 122685590
1-[4-(benzylamino)-5-methyl-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
CID 118240009
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118240512
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118239588
1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141286
1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-N-but-2-ynyl-2-methylindole-4-carboxamide
CID 155547513
1-[4-(benzylamino)-6,8,9,10,11,11a-hexahydro-5H-pyrimido[4,5-a]quinolizin-2-yl]-2-methylindole-4-carbonitrile;1-[4-(benzylamino)-6,8,9,10,11,11a-hexahydro-5H-pyrimido[4,5-a]quinolizin-2-yl]-2-methylindole-4-carboxamide
CID 159424791
[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205620
1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide
CID 118239936
1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 122685291
1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide
CID 73051760

Frequently Asked Questions

What is the IUPAC name of 1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide?
The IUPAC name of 1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide (CID 130423820) is 1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide.
What is the SMILES notation for 1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide?
The canonical SMILES for 1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide is Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CC1COCCN1C2.
What is the InChIKey of 1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide?
The InChIKey is CXQJORGYMSSHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-17-12-21-20(25(28)34)8-5-9-24(21)33(17)27-30-23-15-32-10-11-35-16-19(32)13-22(23)26(31-27)29-14-18-6-3-2-4-7-18/h2-9,12,19H,10-11,13-16H2,1H3,(H2,28,34)(H,29,30,31).
What are the key properties of 1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide?
1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(benzylamino)-12-oxa-1,4,6-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6-trien-5-yl]-2-methylindole-4-carboxamide is sourced from PubChem (CID 130423820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).