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

C34H33ClN5O3+ — CID 3665712

About 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-10-[4-(dimethylamino)anilino]-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-4-ium-1-yl]-10-[4-(dimethylamino)anilino]-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 3665712) has the molecular formula C34H33ClN5O3+ and a molecular weight of 595.12 g/mol. Its IUPAC name is 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-10-[4-(dimethylamino)anilino]-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 Name: 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-10-[4-(dimethylamino)anilino]-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: 3665712
• Molecular Formula: C34H33ClN5O3+
• Molecular Weight: 595.12 g/mol
• Exact Mass: 594.23
• IUPAC Name: 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-10-[4-(dimethylamino)anilino]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
• SMILES: COc1ccc(Cl)cc1C[NH+]1CCN(c2cc(Nc3ccc(N(C)C)cc3)c3c4c(onc24)-c2ccccc2C3=O)CC1
• InChI: InChI=1S/C34H32ClN5O3/c1-38(2)24-11-9-23(10-12-24)36-27-19-28(32-31-30(27)33(41)25-6-4-5-7-26(25)34(31)43-37-32)40-16-14-39(15-17-40)20-21-18-22(35)8-13-29(21)42-3/h4-13,18-19,36H,14-17,20H2,1-3H3/p+1
• InChIKey: BJBPZUVIZXVENP-UHFFFAOYSA-O
• XLogP: 5.42
• TPSA: 75.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.12
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-10-[4-(dimethylamino)anilino]-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-4-ium-1-yl]-10-[4-(dimethylamino)anilino]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 3665712) is 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-10-[4-(dimethylamino)anilino]-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-4-ium-1-yl]-10-[4-(dimethylamino)anilino]-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-4-ium-1-yl]-10-[4-(dimethylamino)anilino]-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)cc1C[NH+]1CCN(c2cc(Nc3ccc(N(C)C)cc3)c3c4c(onc24)-c2ccccc2C3=O)CC1.

What is the InChIKey of 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-10-[4-(dimethylamino)anilino]-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 BJBPZUVIZXVENP-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H32ClN5O3/c1-38(2)24-11-9-23(10-12-24)36-27-19-28(32-31-30(27)33(41)25-6-4-5-7-26(25)34(31)43-37-32)40-16-14-39(15-17-40)20-21-18-22(35)8-13-29(21)42-3/h4-13,18-19,36H,14-17,20H2,1-3H3/p+1.

What are the key properties of 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-10-[4-(dimethylamino)anilino]-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-4-ium-1-yl]-10-[4-(dimethylamino)anilino]-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 595.12 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-10-[4-(dimethylamino)anilino]-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 3665712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).