ethyl N-[(E)-[2-[5-tert-butyl-3-(cyclopropylcarbamoyl)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate

C36H45N5O7 — CID 87264921

IUPACethyl N-[(E)-[2-[5-tert-butyl-3-(cyclopropylcarbamoyl)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate
SMILESCCOC(=O)N/N=C(/C(=O)Nc1cc(C(C)(C)C)cc(C(=O)NC2CC2)c1OC)c1ccc(OCCN2CCOCC2)c2ccccc12
InChIInChI=1S/C36H45N5O7/c1-6-47-35(44)40-39-31(27-13-14-30(26-10-8-7-9-25(26)27)48-20-17-41-15-18-46-19-16-41)34(43)38-29-22-23(36(2,3)4)21-28(32(29)45-5)33(42)37-24-11-12-24/h7-10,13-14,21-22,24H,6,11-12,15-20H2,1-5H3,(H,37,42)(H,38,43)(H,40,44)/b39-31+
InChIKeyHCZRULBBXMAYLZ-KGHBKMJJSA-N
MW659.78 g/mol
LogP4.84
Rot. Bonds12

About ethyl N-[(E)-[2-[5-tert-butyl-3-(cyclopropylcarbamoyl)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate

ethyl N-[(E)-[2-[5-tert-butyl-3-(cyclopropylcarbamoyl)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate (PubChem CID 87264921) has the molecular formula C36H45N5O7 and a molecular weight of 659.78 g/mol. Its IUPAC name is ethyl N-[(E)-[2-[5-tert-butyl-3-(cyclopropylcarbamoyl)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-[2-[5-tert-butyl-3-(cyclopropylcarbamoyl)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate
PubChem CID87264921
Molecular FormulaC36H45N5O7
Molecular Weight659.78 g/mol
Exact Mass659.33
IUPAC Nameethyl N-[(E)-[2-[5-tert-butyl-3-(cyclopropylcarbamoyl)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate
SMILESCCOC(=O)N/N=C(/C(=O)Nc1cc(C(C)(C)C)cc(C(=O)NC2CC2)c1OC)c1ccc(OCCN2CCOCC2)c2ccccc12
InChIInChI=1S/C36H45N5O7/c1-6-47-35(44)40-39-31(27-13-14-30(26-10-8-7-9-25(26)27)48-20-17-41-15-18-46-19-16-41)34(43)38-29-22-23(36(2,3)4)21-28(32(29)45-5)33(42)37-24-11-12-24/h7-10,13-14,21-22,24H,6,11-12,15-20H2,1-5H3,(H,37,42)(H,38,43)(H,40,44)/b39-31+
InChIKeyHCZRULBBXMAYLZ-KGHBKMJJSA-N
XLogP4.84
TPSA139.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.78
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 ethyl N-[(E)-[2-[5-tert-butyl-3-(cyclopropylcarbamoyl)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate?
The IUPAC name of ethyl N-[(E)-[2-[5-tert-butyl-3-(cyclopropylcarbamoyl)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate (CID 87264921) is ethyl N-[(E)-[2-[5-tert-butyl-3-(cyclopropylcarbamoyl)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate.
What is the SMILES notation for ethyl N-[(E)-[2-[5-tert-butyl-3-(cyclopropylcarbamoyl)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate?
The canonical SMILES for ethyl N-[(E)-[2-[5-tert-butyl-3-(cyclopropylcarbamoyl)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate is CCOC(=O)N/N=C(/C(=O)Nc1cc(C(C)(C)C)cc(C(=O)NC2CC2)c1OC)c1ccc(OCCN2CCOCC2)c2ccccc12.
What is the InChIKey of ethyl N-[(E)-[2-[5-tert-butyl-3-(cyclopropylcarbamoyl)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate?
The InChIKey is HCZRULBBXMAYLZ-KGHBKMJJSA-N. The full InChI is InChI=1S/C36H45N5O7/c1-6-47-35(44)40-39-31(27-13-14-30(26-10-8-7-9-25(26)27)48-20-17-41-15-18-46-19-16-41)34(43)38-29-22-23(36(2,3)4)21-28(32(29)45-5)33(42)37-24-11-12-24/h7-10,13-14,21-22,24H,6,11-12,15-20H2,1-5H3,(H,37,42)(H,38,43)(H,40,44)/b39-31+.
What are the key properties of ethyl N-[(E)-[2-[5-tert-butyl-3-(cyclopropylcarbamoyl)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate?
ethyl N-[(E)-[2-[5-tert-butyl-3-(cyclopropylcarbamoyl)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate has a molecular weight of 659.78 g/mol, XLogP of 4.84, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-[2-[5-tert-butyl-3-(cyclopropylcarbamoyl)-2-methoxyanilino]-1-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoethylidene]amino]carbamate is sourced from PubChem (CID 87264921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).