N-[4-(2,8-diazaspiro[4.5]decan-2-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]-3-(dimethylamino)propanamide

C26H31N7O2S — CID 177064053

IUPACN-[4-(2,8-diazaspiro[4.5]decan-2-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]-3-(dimethylamino)propanamide
SMILESCN(C)CCC(=O)Nc1c(=O)c2cnc(N3CCC4(CCNCC4)C3)nc2n2c1sc1ccccc12
InChIInChI=1S/C26H31N7O2S/c1-31(2)13-7-20(34)29-21-22(35)17-15-28-25(32-14-10-26(16-32)8-11-27-12-9-26)30-23(17)33-18-5-3-4-6-19(18)36-24(21)33/h3-6,15,27H,7-14,16H2,1-2H3,(H,29,34)
InChIKeyANCVGLAGXKOYRU-UHFFFAOYSA-N
MW505.65 g/mol
LogP2.93
Rot. Bonds5

About N-[4-(2,8-diazaspiro[4.5]decan-2-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]-3-(dimethylamino)propanamide

N-[4-(2,8-diazaspiro[4.5]decan-2-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]-3-(dimethylamino)propanamide (PubChem CID 177064053) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is N-[4-(2,8-diazaspiro[4.5]decan-2-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]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[4-(2,8-diazaspiro[4.5]decan-2-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]-3-(dimethylamino)propanamide
PubChem CID177064053
Molecular FormulaC26H31N7O2S
Molecular Weight505.65 g/mol
Exact Mass505.23
IUPAC NameN-[4-(2,8-diazaspiro[4.5]decan-2-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]-3-(dimethylamino)propanamide
SMILESCN(C)CCC(=O)Nc1c(=O)c2cnc(N3CCC4(CCNCC4)C3)nc2n2c1sc1ccccc12
InChIInChI=1S/C26H31N7O2S/c1-31(2)13-7-20(34)29-21-22(35)17-15-28-25(32-14-10-26(16-32)8-11-27-12-9-26)30-23(17)33-18-5-3-4-6-19(18)36-24(21)33/h3-6,15,27H,7-14,16H2,1-2H3,(H,29,34)
InChIKeyANCVGLAGXKOYRU-UHFFFAOYSA-N
XLogP2.93
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.65
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-(2,8-diazaspiro[4.5]decan-2-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]-3-(dimethylamino)propanamide with MolForge

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Related Compounds

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
9-(3-aminopyrrolidine-1-carbonyl)-4-piperazin-1-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaen-8-one
CID 177043975
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
CID 177147285
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-8-oxo-N-piperidin-4-yl-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
CID 177043997
N-(3-aminopropyl)-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]acetamide
CID 177064070
4-[2-(dimethylamino)ethylamino]-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
CID 59516625
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-8-oxo-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxylic acid
CID 177147325
4-[ethyl(methyl)amino]-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
CID 143205191
N-[2-(methylamino)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 146563614
4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
CID 177044029
4-(4-acetylpiperazin-1-yl)-15-chloro-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
CID 59516516
3-amino-N-[2-[4-(2,8-diazaspiro[4.5]decan-2-yl)phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 146855503

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,8-diazaspiro[4.5]decan-2-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]-3-(dimethylamino)propanamide?
The IUPAC name of N-[4-(2,8-diazaspiro[4.5]decan-2-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]-3-(dimethylamino)propanamide (CID 177064053) is N-[4-(2,8-diazaspiro[4.5]decan-2-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]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[4-(2,8-diazaspiro[4.5]decan-2-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]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[4-(2,8-diazaspiro[4.5]decan-2-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]-3-(dimethylamino)propanamide is CN(C)CCC(=O)Nc1c(=O)c2cnc(N3CCC4(CCNCC4)C3)nc2n2c1sc1ccccc12.
What is the InChIKey of N-[4-(2,8-diazaspiro[4.5]decan-2-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]-3-(dimethylamino)propanamide?
The InChIKey is ANCVGLAGXKOYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2S/c1-31(2)13-7-20(34)29-21-22(35)17-15-28-25(32-14-10-26(16-32)8-11-27-12-9-26)30-23(17)33-18-5-3-4-6-19(18)36-24(21)33/h3-6,15,27H,7-14,16H2,1-2H3,(H,29,34).
What are the key properties of N-[4-(2,8-diazaspiro[4.5]decan-2-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]-3-(dimethylamino)propanamide?
N-[4-(2,8-diazaspiro[4.5]decan-2-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]-3-(dimethylamino)propanamide has a molecular weight of 505.65 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,8-diazaspiro[4.5]decan-2-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]-3-(dimethylamino)propanamide is sourced from PubChem (CID 177064053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).