10-(4-methylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one

C24H20N4O2 — CID 8016355

IUPAC10-(4-methylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
SMILESCN1CCN(C(=O)c2cc3c4ccccc4n4c(=O)c5ccccc5c(n2)c34)CC1
InChIInChI=1S/C24H20N4O2/c1-26-10-12-27(13-11-26)24(30)19-14-18-15-6-4-5-9-20(15)28-22(18)21(25-19)16-7-2-3-8-17(16)23(28)29/h2-9,14H,10-13H2,1H3
InChIKeyRWOQRUQWCARUGY-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.98
Rot. Bonds1

About 10-(4-methylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one

10-(4-methylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one (PubChem CID 8016355) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 10-(4-methylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one.

Molecular Properties

Compound Name10-(4-methylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
PubChem CID8016355
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name10-(4-methylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
SMILESCN1CCN(C(=O)c2cc3c4ccccc4n4c(=O)c5ccccc5c(n2)c34)CC1
InChIInChI=1S/C24H20N4O2/c1-26-10-12-27(13-11-26)24(30)19-14-18-15-6-4-5-9-20(15)28-22(18)21(25-19)16-7-2-3-8-17(16)23(28)29/h2-9,14H,10-13H2,1H3
InChIKeyRWOQRUQWCARUGY-UHFFFAOYSA-N
XLogP2.98
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-(4-methylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-methylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
The IUPAC name of 10-(4-methylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one (CID 8016355) is 10-(4-methylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one.
What is the SMILES notation for 10-(4-methylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
The canonical SMILES for 10-(4-methylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one is CN1CCN(C(=O)c2cc3c4ccccc4n4c(=O)c5ccccc5c(n2)c34)CC1.
What is the InChIKey of 10-(4-methylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
The InChIKey is RWOQRUQWCARUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-26-10-12-27(13-11-26)24(30)19-14-18-15-6-4-5-9-20(15)28-22(18)21(25-19)16-7-2-3-8-17(16)23(28)29/h2-9,14H,10-13H2,1H3.
What are the key properties of 10-(4-methylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one?
10-(4-methylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one has a molecular weight of 396.45 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methylpiperazine-1-carbonyl)-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one is sourced from PubChem (CID 8016355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).