(10Z)-N-[4-[2-(diethylamino)ethylcarbamoyl]cyclohexyl]-15-methyl-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide

C29H41N7O3 — CID 171391782

IUPAC(10Z)-N-[4-[2-(diethylamino)ethylcarbamoyl]cyclohexyl]-15-methyl-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide
SMILESCCN(CC)CCNC(=O)C1CCC(NC(=O)c2cnc3nc2Nc2ccc(C)c(c2)OC/C=C\CN3)CC1
InChIInChI=1S/C29H41N7O3/c1-4-36(5-2)16-15-30-27(37)21-9-12-22(13-10-21)34-28(38)24-19-32-29-31-14-6-7-17-39-25-18-23(11-8-20(25)3)33-26(24)35-29/h6-8,11,18-19,21-22H,4-5,9-10,12-17H2,1-3H3,(H,30,37)(H,34,38)(H2,31,32,33,35)/b7-6-
InChIKeyUEMPFKOYBHCUIG-SREVYHEPSA-N
MW535.69 g/mol
LogP3.64
Rot. Bonds8

About (10Z)-N-[4-[2-(diethylamino)ethylcarbamoyl]cyclohexyl]-15-methyl-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide

(10Z)-N-[4-[2-(diethylamino)ethylcarbamoyl]cyclohexyl]-15-methyl-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide (PubChem CID 171391782) has the molecular formula C29H41N7O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is (10Z)-N-[4-[2-(diethylamino)ethylcarbamoyl]cyclohexyl]-15-methyl-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide.

Molecular Properties

Compound Name(10Z)-N-[4-[2-(diethylamino)ethylcarbamoyl]cyclohexyl]-15-methyl-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide
PubChem CID171391782
Molecular FormulaC29H41N7O3
Molecular Weight535.69 g/mol
Exact Mass535.33
IUPAC Name(10Z)-N-[4-[2-(diethylamino)ethylcarbamoyl]cyclohexyl]-15-methyl-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide
SMILESCCN(CC)CCNC(=O)C1CCC(NC(=O)c2cnc3nc2Nc2ccc(C)c(c2)OC/C=C\CN3)CC1
InChIInChI=1S/C29H41N7O3/c1-4-36(5-2)16-15-30-27(37)21-9-12-22(13-10-21)34-28(38)24-19-32-29-31-14-6-7-17-39-25-18-23(11-8-20(25)3)33-26(24)35-29/h6-8,11,18-19,21-22H,4-5,9-10,12-17H2,1-3H3,(H,30,37)(H,34,38)(H2,31,32,33,35)/b7-6-
InChIKeyUEMPFKOYBHCUIG-SREVYHEPSA-N
XLogP3.64
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.69
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (10Z)-N-[4-[2-(diethylamino)ethylcarbamoyl]cyclohexyl]-15-methyl-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10Z)-N-[4-[2-(diethylamino)ethylcarbamoyl]cyclohexyl]-15-methyl-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide?
The IUPAC name of (10Z)-N-[4-[2-(diethylamino)ethylcarbamoyl]cyclohexyl]-15-methyl-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide (CID 171391782) is (10Z)-N-[4-[2-(diethylamino)ethylcarbamoyl]cyclohexyl]-15-methyl-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide.
What is the SMILES notation for (10Z)-N-[4-[2-(diethylamino)ethylcarbamoyl]cyclohexyl]-15-methyl-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide?
The canonical SMILES for (10Z)-N-[4-[2-(diethylamino)ethylcarbamoyl]cyclohexyl]-15-methyl-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide is CCN(CC)CCNC(=O)C1CCC(NC(=O)c2cnc3nc2Nc2ccc(C)c(c2)OC/C=C\CN3)CC1.
What is the InChIKey of (10Z)-N-[4-[2-(diethylamino)ethylcarbamoyl]cyclohexyl]-15-methyl-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide?
The InChIKey is UEMPFKOYBHCUIG-SREVYHEPSA-N. The full InChI is InChI=1S/C29H41N7O3/c1-4-36(5-2)16-15-30-27(37)21-9-12-22(13-10-21)34-28(38)24-19-32-29-31-14-6-7-17-39-25-18-23(11-8-20(25)3)33-26(24)35-29/h6-8,11,18-19,21-22H,4-5,9-10,12-17H2,1-3H3,(H,30,37)(H,34,38)(H2,31,32,33,35)/b7-6-.
What are the key properties of (10Z)-N-[4-[2-(diethylamino)ethylcarbamoyl]cyclohexyl]-15-methyl-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide?
(10Z)-N-[4-[2-(diethylamino)ethylcarbamoyl]cyclohexyl]-15-methyl-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide has a molecular weight of 535.69 g/mol, XLogP of 3.64, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-N-[4-[2-(diethylamino)ethylcarbamoyl]cyclohexyl]-15-methyl-13-oxa-2,6,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3(19),4,6,10,14,16-heptaene-4-carboxamide is sourced from PubChem (CID 171391782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).