10-(benzylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),3,5,9,11,13-hexaen-8-one

C26H26N4O2 — CID 91478131

IUPAC10-(benzylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),3,5,9,11,13-hexaen-8-one
SMILESCN1CCN(c2cc(NCc3ccccc3)c3c4c(onc24)C2C=CC=CC2C3=O)CC1
InChIInChI=1S/C26H26N4O2/c1-29-11-13-30(14-12-29)21-15-20(27-16-17-7-3-2-4-8-17)22-23-24(21)28-32-26(23)19-10-6-5-9-18(19)25(22)31/h2-10,15,18-19,27H,11-14,16H2,1H3
InChIKeyUNNIJLMQMUEXRW-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.21
Rot. Bonds4

About 10-(benzylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),3,5,9,11,13-hexaen-8-one

10-(benzylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),3,5,9,11,13-hexaen-8-one (PubChem CID 91478131) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 10-(benzylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),3,5,9,11,13-hexaen-8-one.

Molecular Properties

Compound Name10-(benzylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),3,5,9,11,13-hexaen-8-one
PubChem CID91478131
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name10-(benzylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),3,5,9,11,13-hexaen-8-one
SMILESCN1CCN(c2cc(NCc3ccccc3)c3c4c(onc24)C2C=CC=CC2C3=O)CC1
InChIInChI=1S/C26H26N4O2/c1-29-11-13-30(14-12-29)21-15-20(27-16-17-7-3-2-4-8-17)22-23-24(21)28-32-26(23)19-10-6-5-9-18(19)25(22)31/h2-10,15,18-19,27H,11-14,16H2,1H3
InChIKeyUNNIJLMQMUEXRW-UHFFFAOYSA-N
XLogP4.21
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-(benzylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),3,5,9,11,13-hexaen-8-one with MolForge

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Related Compounds

10-(benzylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 58539002
10-(furan-2-ylmethylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 20868164
10-(benzylamino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 20868157
10-(ethylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 20868119
12-(azepan-1-yl)-10-(2-piperidin-1-ylethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 20867988
12-(4-cyclohexylpiperazin-1-yl)-10-(furan-2-ylmethylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 20868166
10-(2-methoxyethylamino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 20868230
10-(furan-2-ylmethylamino)-12-[4-(2-methoxyphenyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 20868176
N-benzyl-3-(4-methylpiperazin-1-yl)-2-phenylmethoxyaniline
CID 134080591
10-[2-(azepan-1-yl)ethylamino]-12-(3,5-dimethylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 20867964
10-(2-hydroxyethylamino)-12-(4-pyridin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 20868099
4-[[12-[4-(2-fluorophenyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-10-yl]amino]butanoic acid
CID 5052530

Frequently Asked Questions

What is the IUPAC name of 10-(benzylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),3,5,9,11,13-hexaen-8-one?
The IUPAC name of 10-(benzylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),3,5,9,11,13-hexaen-8-one (CID 91478131) is 10-(benzylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),3,5,9,11,13-hexaen-8-one.
What is the SMILES notation for 10-(benzylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),3,5,9,11,13-hexaen-8-one?
The canonical SMILES for 10-(benzylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),3,5,9,11,13-hexaen-8-one is CN1CCN(c2cc(NCc3ccccc3)c3c4c(onc24)C2C=CC=CC2C3=O)CC1.
What is the InChIKey of 10-(benzylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),3,5,9,11,13-hexaen-8-one?
The InChIKey is UNNIJLMQMUEXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-29-11-13-30(14-12-29)21-15-20(27-16-17-7-3-2-4-8-17)22-23-24(21)28-32-26(23)19-10-6-5-9-18(19)25(22)31/h2-10,15,18-19,27H,11-14,16H2,1H3.
What are the key properties of 10-(benzylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),3,5,9,11,13-hexaen-8-one?
10-(benzylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),3,5,9,11,13-hexaen-8-one has a molecular weight of 426.52 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzylamino)-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),3,5,9,11,13-hexaen-8-one is sourced from PubChem (CID 91478131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).