3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide

C24H29N7O2S — CID 177064031

IUPAC3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide
SMILESCN(C)CCC(=O)Nc1c(=O)c2cnc(N3CCCN(C)CC3)nc2n2c1sc1ccccc12
InChIInChI=1S/C24H29N7O2S/c1-28(2)12-9-19(32)26-20-21(33)16-15-25-24(30-11-6-10-29(3)13-14-30)27-22(16)31-17-7-4-5-8-18(17)34-23(20)31/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,26,32)
InChIKeyBLRUBVQGDVHDDV-UHFFFAOYSA-N
MW479.61 g/mol
LogP2.49
Rot. Bonds5

About 3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide

3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide (PubChem CID 177064031) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide
PubChem CID177064031
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC Name3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide
SMILESCN(C)CCC(=O)Nc1c(=O)c2cnc(N3CCCN(C)CC3)nc2n2c1sc1ccccc12
InChIInChI=1S/C24H29N7O2S/c1-28(2)12-9-19(32)26-20-21(33)16-15-25-24(30-11-6-10-29(3)13-14-30)27-22(16)31-17-7-4-5-8-18(17)34-23(20)31/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,26,32)
InChIKeyBLRUBVQGDVHDDV-UHFFFAOYSA-N
XLogP2.49
TPSA86.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide?
The IUPAC name of 3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide (CID 177064031) is 3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide.
What is the SMILES notation for 3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide?
The canonical SMILES for 3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide is CN(C)CCC(=O)Nc1c(=O)c2cnc(N3CCCN(C)CC3)nc2n2c1sc1ccccc12.
What is the InChIKey of 3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide?
The InChIKey is BLRUBVQGDVHDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-28(2)12-9-19(32)26-20-21(33)16-15-25-24(30-11-6-10-29(3)13-14-30)27-22(16)31-17-7-4-5-8-18(17)34-23(20)31/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,26,32).
What are the key properties of 3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide?
3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide has a molecular weight of 479.61 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[4-(4-methyl-1,4-diazepan-1-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-9-yl]propanamide is sourced from PubChem (CID 177064031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).