N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide

C26H30N6O2 — CID 44828480

IUPACN-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
SMILESCc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1
InChIInChI=1S/C26H30N6O2/c1-20-7-9-21(10-8-20)30-17-15-29(16-18-30)13-4-12-27-24(33)19-32-25-22(5-2-11-28-25)31-14-3-6-23(31)26(32)34/h2-3,5-11,14H,4,12-13,15-19H2,1H3,(H,27,33)
InChIKeyAJDQGSOMSDFVHZ-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.29
Rot. Bonds7

About N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide

N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide (PubChem CID 44828480) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide.

Molecular Properties

Compound NameN-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
PubChem CID44828480
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC NameN-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
SMILESCc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1
InChIInChI=1S/C26H30N6O2/c1-20-7-9-21(10-8-20)30-17-15-29(16-18-30)13-4-12-27-24(33)19-32-25-22(5-2-11-28-25)31-14-3-6-23(31)26(32)34/h2-3,5-11,14H,4,12-13,15-19H2,1H3,(H,27,33)
InChIKeyAJDQGSOMSDFVHZ-UHFFFAOYSA-N
XLogP2.29
TPSA74.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-methylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 22553432
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 22553448
2-(12-bromo-7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]acetamide
CID 45100475
2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 22522552
N-(2-morpholin-4-ylethyl)-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
CID 46274016
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
CID 46274045
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)butanamide
CID 22522650
2-(3-methyl-2-oxoquinoxalin-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 46295505
N-[3-(azepan-1-yl)propyl]-5-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]furan-2-carboxamide
CID 50784386
2-[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 71841482
8-[3-oxo-3-(4-propylpiperazin-1-yl)propyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 24791943
8-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 22553372

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The IUPAC name of N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide (CID 44828480) is N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide.
What is the SMILES notation for N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The canonical SMILES for N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide is Cc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1.
What is the InChIKey of N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
The InChIKey is AJDQGSOMSDFVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-20-7-9-21(10-8-20)30-17-15-29(16-18-30)13-4-12-27-24(33)19-32-25-22(5-2-11-28-25)31-14-3-6-23(31)26(32)34/h2-3,5-11,14H,4,12-13,15-19H2,1H3,(H,27,33).
What are the key properties of N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide?
N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide has a molecular weight of 458.57 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide is sourced from PubChem (CID 44828480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).