10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one

C25H24N4O — CID 24949242

IUPAC10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one
SMILESCN1CCN(Cc2c3c(nc4ccccc24)-c2cc4ccccc4c(=O)n2C3)CC1
InChIInChI=1S/C25H24N4O/c1-27-10-12-28(13-11-27)15-20-19-8-4-5-9-22(19)26-24-21(20)16-29-23(24)14-17-6-2-3-7-18(17)25(29)30/h2-9,14H,10-13,15-16H2,1H3
InChIKeyJWDLGWZMFTWREQ-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.33
Rot. Bonds2

About 10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one

10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one (PubChem CID 24949242) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is 10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one.

Molecular Properties

Compound Name10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one
PubChem CID24949242
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one
SMILESCN1CCN(Cc2c3c(nc4ccccc24)-c2cc4ccccc4c(=O)n2C3)CC1
InChIInChI=1S/C25H24N4O/c1-27-10-12-28(13-11-27)15-20-19-8-4-5-9-22(19)26-24-21(20)16-29-23(24)14-17-6-2-3-7-18(17)25(29)30/h2-9,14H,10-13,15-16H2,1H3
InChIKeyJWDLGWZMFTWREQ-UHFFFAOYSA-N
XLogP3.33
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one?
The IUPAC name of 10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one (CID 24949242) is 10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one.
What is the SMILES notation for 10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one?
The canonical SMILES for 10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one is CN1CCN(Cc2c3c(nc4ccccc24)-c2cc4ccccc4c(=O)n2C3)CC1.
What is the InChIKey of 10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one?
The InChIKey is JWDLGWZMFTWREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O/c1-27-10-12-28(13-11-27)15-20-19-8-4-5-9-22(19)26-24-21(20)16-29-23(24)14-17-6-2-3-7-18(17)25(29)30/h2-9,14H,10-13,15-16H2,1H3.
What are the key properties of 10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one?
10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one has a molecular weight of 396.49 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-methylpiperazin-1-yl)methyl]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15,17,19-nonaen-14-one is sourced from PubChem (CID 24949242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).