7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-16-methyl-11-(methylaminomethyl)-3,16,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14,17-octaene-12-carbaldehyde

C35H47N7O2 — CID 143073556

IUPAC7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-16-methyl-11-(methylaminomethyl)-3,16,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14,17-octaene-12-carbaldehyde
SMILESCCO/N=C(\C)c1ccc2c(c1)c1c(CNC)c(C=O)c3c(c1n2CCCCN1CCN(CC)CC1)CCc1nn(C)cc1-3
InChIInChI=1S/C35H47N7O2/c1-6-40-16-18-41(19-17-40)14-8-9-15-42-32-13-10-25(24(3)38-44-7-2)20-27(32)34-28(21-36-4)30(23-43)33-26(35(34)42)11-12-31-29(33)22-39(5)37-31/h10,13,20,22-23,36H,6-9,11-12,14-19,21H2,1-5H3/b38-24+
InChIKeyPFZHGAMGPBAPKI-RQXXSLPSSA-N
MW597.81 g/mol
LogP5.00
Rot. Bonds12

About 7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-16-methyl-11-(methylaminomethyl)-3,16,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14,17-octaene-12-carbaldehyde

7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-16-methyl-11-(methylaminomethyl)-3,16,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14,17-octaene-12-carbaldehyde (PubChem CID 143073556) has the molecular formula C35H47N7O2 and a molecular weight of 597.81 g/mol. Its IUPAC name is 7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-16-methyl-11-(methylaminomethyl)-3,16,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14,17-octaene-12-carbaldehyde.

Molecular Properties

Compound Name7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-16-methyl-11-(methylaminomethyl)-3,16,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14,17-octaene-12-carbaldehyde
PubChem CID143073556
Molecular FormulaC35H47N7O2
Molecular Weight597.81 g/mol
Exact Mass597.38
IUPAC Name7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-16-methyl-11-(methylaminomethyl)-3,16,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14,17-octaene-12-carbaldehyde
SMILESCCO/N=C(\C)c1ccc2c(c1)c1c(CNC)c(C=O)c3c(c1n2CCCCN1CCN(CC)CC1)CCc1nn(C)cc1-3
InChIInChI=1S/C35H47N7O2/c1-6-40-16-18-41(19-17-40)14-8-9-15-42-32-13-10-25(24(3)38-44-7-2)20-27(32)34-28(21-36-4)30(23-43)33-26(35(34)42)11-12-31-29(33)22-39(5)37-31/h10,13,20,22-23,36H,6-9,11-12,14-19,21H2,1-5H3/b38-24+
InChIKeyPFZHGAMGPBAPKI-RQXXSLPSSA-N
XLogP5.00
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.81
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-16-methyl-11-(methylaminomethyl)-3,16,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14,17-octaene-12-carbaldehyde?
The IUPAC name of 7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-16-methyl-11-(methylaminomethyl)-3,16,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14,17-octaene-12-carbaldehyde (CID 143073556) is 7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-16-methyl-11-(methylaminomethyl)-3,16,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14,17-octaene-12-carbaldehyde.
What is the SMILES notation for 7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-16-methyl-11-(methylaminomethyl)-3,16,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14,17-octaene-12-carbaldehyde?
The canonical SMILES for 7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-16-methyl-11-(methylaminomethyl)-3,16,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14,17-octaene-12-carbaldehyde is CCO/N=C(\C)c1ccc2c(c1)c1c(CNC)c(C=O)c3c(c1n2CCCCN1CCN(CC)CC1)CCc1nn(C)cc1-3.
What is the InChIKey of 7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-16-methyl-11-(methylaminomethyl)-3,16,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14,17-octaene-12-carbaldehyde?
The InChIKey is PFZHGAMGPBAPKI-RQXXSLPSSA-N. The full InChI is InChI=1S/C35H47N7O2/c1-6-40-16-18-41(19-17-40)14-8-9-15-42-32-13-10-25(24(3)38-44-7-2)20-27(32)34-28(21-36-4)30(23-43)33-26(35(34)42)11-12-31-29(33)22-39(5)37-31/h10,13,20,22-23,36H,6-9,11-12,14-19,21H2,1-5H3/b38-24+.
What are the key properties of 7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-16-methyl-11-(methylaminomethyl)-3,16,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14,17-octaene-12-carbaldehyde?
7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-16-methyl-11-(methylaminomethyl)-3,16,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14,17-octaene-12-carbaldehyde has a molecular weight of 597.81 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-16-methyl-11-(methylaminomethyl)-3,16,17-triazapentacyclo[11.7.0.02,10.04,9.014,18]icosa-1(13),2(10),4(9),5,7,11,14,17-octaene-12-carbaldehyde is sourced from PubChem (CID 143073556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).