1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid

C32H36N10O3 — CID 158786738

IUPAC1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
SMILESCN1CCN(C(=O)c2cc3c(cn2)[nH]c2ncccc23)CC1.CN1CCNCC1.O=C(O)c1cc2c(cn1)[nH]c1ncccc12
InChIInChI=1S/C16H17N5O.C11H7N3O2.C5H12N2/c1-20-5-7-21(8-6-20)16(22)13-9-12-11-3-2-4-17-15(11)19-14(12)10-18-13;15-11(16)8-4-7-6-2-1-3-12-10(6)14-9(7)5-13-8;1-7-4-2-6-3-5-7/h2-4,9-10H,5-8H2,1H3,(H,17,19);1-5H,(H,12,14)(H,15,16);6H,2-5H2,1H3
InChIKeyIRTVHMCOPAMPFF-UHFFFAOYSA-N
MW608.71 g/mol
LogP2.83
Rot. Bonds2

About 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid

1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid (PubChem CID 158786738) has the molecular formula C32H36N10O3 and a molecular weight of 608.71 g/mol. Its IUPAC name is 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
PubChem CID158786738
Molecular FormulaC32H36N10O3
Molecular Weight608.71 g/mol
Exact Mass608.30
IUPAC Name1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
SMILESCN1CCN(C(=O)c2cc3c(cn2)[nH]c2ncccc23)CC1.CN1CCNCC1.O=C(O)c1cc2c(cn1)[nH]c1ncccc12
InChIInChI=1S/C16H17N5O.C11H7N3O2.C5H12N2/c1-20-5-7-21(8-6-20)16(22)13-9-12-11-3-2-4-17-15(11)19-14(12)10-18-13;15-11(16)8-4-7-6-2-1-3-12-10(6)14-9(7)5-13-8;1-7-4-2-6-3-5-7/h2-4,9-10H,5-8H2,1H3,(H,17,19);1-5H,(H,12,14)(H,15,16);6H,2-5H2,1H3
InChIKeyIRTVHMCOPAMPFF-UHFFFAOYSA-N
XLogP2.83
TPSA159.26 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.71
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid with MolForge

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Related Compounds

3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carboxylic Acid
CID 58266559
1-{1-[4-(2-Butyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenylcarbamoyl]-2-phenyl-ethyl}-1H-pyrrole-2-carboxylic acid
CID 44293815
4-Methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 135914622
6-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carboxylic acid
CID 59362360
5-{5-Methyl-2-[(pyridin-4-ylmethyl)-carbamoyl]-3H-imidazol-4-yl}-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid ethyl ester
CID 66989117
US8785489, ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]-1H-imidazol-4-yl}-1H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 66989565
4-(4-methyl-6-{[4-(trifluoromethyl)pyridin-2-yl]amino}-2,3'-bipyridin-6'-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-ylcarbonyl)piperidin-4-ol
CID 70984149
US10087188, Example 27
CID 121455844
[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-methyl-1H-indol-2-yl)methanone
CID 121493709
Methyl 9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylate
CID 44436456
9H-Pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid
CID 44436486
5-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 90269526

Frequently Asked Questions

What is the IUPAC name of 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid?
The IUPAC name of 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid (CID 158786738) is 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid.
What is the SMILES notation for 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid?
The canonical SMILES for 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid is CN1CCN(C(=O)c2cc3c(cn2)[nH]c2ncccc23)CC1.CN1CCNCC1.O=C(O)c1cc2c(cn1)[nH]c1ncccc12.
What is the InChIKey of 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid?
The InChIKey is IRTVHMCOPAMPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O.C11H7N3O2.C5H12N2/c1-20-5-7-21(8-6-20)16(22)13-9-12-11-3-2-4-17-15(11)19-14(12)10-18-13;15-11(16)8-4-7-6-2-1-3-12-10(6)14-9(7)5-13-8;1-7-4-2-6-3-5-7/h2-4,9-10H,5-8H2,1H3,(H,17,19);1-5H,(H,12,14)(H,15,16);6H,2-5H2,1H3.
What are the key properties of 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid?
1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid has a molecular weight of 608.71 g/mol, XLogP of 2.83, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperazine;(4-methylpiperazin-1-yl)-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)methanone;5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid is sourced from PubChem (CID 158786738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).