12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C34H29ClN4O5 — CID 46504397

IUPAC12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCOc1ccc(Cl)cc1CN1CCN(c2cc(Nc3ccc4c(c3)OCCO4)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIInChI=1S/C34H29ClN4O5/c1-41-27-8-6-21(35)16-20(27)19-38-10-12-39(13-11-38)26-18-25(36-22-7-9-28-29(17-22)43-15-14-42-28)30-31-32(26)37-44-34(31)24-5-3-2-4-23(24)33(30)40/h2-9,16-18,36H,10-15,19H2,1H3
InChIKeyVCSNPPXMTPFONH-UHFFFAOYSA-N
MW609.08 g/mol
LogP6.54
Rot. Bonds6

About 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (PubChem CID 46504397) has the molecular formula C34H29ClN4O5 and a molecular weight of 609.08 g/mol. Its IUPAC name is 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

Compound Name12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID46504397
Molecular FormulaC34H29ClN4O5
Molecular Weight609.08 g/mol
Exact Mass608.18
IUPAC Name12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCOc1ccc(Cl)cc1CN1CCN(c2cc(Nc3ccc4c(c3)OCCO4)c3c4c(onc24)-c2ccccc2C3=O)CC1
InChIInChI=1S/C34H29ClN4O5/c1-41-27-8-6-21(35)16-20(27)19-38-10-12-39(13-11-38)26-18-25(36-22-7-9-28-29(17-22)43-15-14-42-28)30-31-32(26)37-44-34(31)24-5-3-2-4-23(24)33(30)40/h2-9,16-18,36H,10-15,19H2,1H3
InChIKeyVCSNPPXMTPFONH-UHFFFAOYSA-N
XLogP6.54
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.08
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The IUPAC name of 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 46504397) is 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.
What is the SMILES notation for 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The canonical SMILES for 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is COc1ccc(Cl)cc1CN1CCN(c2cc(Nc3ccc4c(c3)OCCO4)c3c4c(onc24)-c2ccccc2C3=O)CC1.
What is the InChIKey of 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The InChIKey is VCSNPPXMTPFONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN4O5/c1-41-27-8-6-21(35)16-20(27)19-38-10-12-39(13-11-38)26-18-25(36-22-7-9-28-29(17-22)43-15-14-42-28)30-31-32(26)37-44-34(31)24-5-3-2-4-23(24)33(30)40/h2-9,16-18,36H,10-15,19H2,1H3.
What are the key properties of 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one has a molecular weight of 609.08 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-10-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 46504397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).