3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

C32H39N7O2 — CID 58787623

IUPAC3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCCN1CCN(CCCn2c3ccc(/C(C)=N/OC)cc3c3c4c(c5c(c32)CCc2nn(C)cc2-5)C(=O)NC4)CC1
InChIInChI=1S/C32H39N7O2/c1-5-37-13-15-38(16-14-37)11-6-12-39-27-10-7-21(20(2)35-41-4)17-23(27)29-24-18-33-32(40)30(24)28-22(31(29)39)8-9-26-25(28)19-36(3)34-26/h7,10,17,19H,5-6,8-9,11-16,18H2,1-4H3,(H,33,40)/b35-20+
InChIKeyCVVJKLSQBJGFEQ-JEPNHJGPSA-N
MW553.71 g/mol
LogP3.93
Rot. Bonds7

About 3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (PubChem CID 58787623) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.

Molecular Properties

Compound Name3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
PubChem CID58787623
Molecular FormulaC32H39N7O2
Molecular Weight553.71 g/mol
Exact Mass553.32
IUPAC Name3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCCN1CCN(CCCn2c3ccc(/C(C)=N/OC)cc3c3c4c(c5c(c32)CCc2nn(C)cc2-5)C(=O)NC4)CC1
InChIInChI=1S/C32H39N7O2/c1-5-37-13-15-38(16-14-37)11-6-12-39-27-10-7-21(20(2)35-41-4)17-23(27)29-24-18-33-32(40)30(24)28-22(31(29)39)8-9-26-25(28)19-36(3)34-26/h7,10,17,19H,5-6,8-9,11-16,18H2,1-4H3,(H,33,40)/b35-20+
InChIKeyCVVJKLSQBJGFEQ-JEPNHJGPSA-N
XLogP3.93
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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 3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The IUPAC name of 3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (CID 58787623) is 3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.
What is the SMILES notation for 3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The canonical SMILES for 3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is CCN1CCN(CCCn2c3ccc(/C(C)=N/OC)cc3c3c4c(c5c(c32)CCc2nn(C)cc2-5)C(=O)NC4)CC1.
What is the InChIKey of 3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The InChIKey is CVVJKLSQBJGFEQ-JEPNHJGPSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-5-37-13-15-38(16-14-37)11-6-12-39-27-10-7-21(20(2)35-41-4)17-23(27)29-24-18-33-32(40)30(24)28-22(31(29)39)8-9-26-25(28)19-36(3)34-26/h7,10,17,19H,5-6,8-9,11-16,18H2,1-4H3,(H,33,40)/b35-20+.
What are the key properties of 3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one has a molecular weight of 553.71 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethylpiperazin-1-yl)propyl]-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-19-methyl-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is sourced from PubChem (CID 58787623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).