[3-ethoxy-4-[(12-hydroxy-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-5-yl)amino]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone

C36H44N6O4 — CID 123418725

IUPAC[3-ethoxy-4-[(12-hydroxy-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-5-yl)amino]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCN(CCN3CCOCC3)CC2)ccc1Nc1cc2c(cn1)cc(C)cc(O)c1ccccc1n2C
InChIInChI=1S/C36H44N6O4/c1-4-46-34-23-27(36(44)42-15-13-40(14-16-42)11-12-41-17-19-45-20-18-41)9-10-30(34)38-35-24-32-28(25-37-35)21-26(2)22-33(43)29-7-5-6-8-31(29)39(32)3/h5-10,21-25,43H,4,11-20H2,1-3H3,(H,37,38)/b26-21-,33-22+
InChIKeyFWAZZSDNJGAYNH-PBCDKBEQSA-N
MW624.79 g/mol
LogP5.10
Rot. Bonds8

About [3-ethoxy-4-[(12-hydroxy-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-5-yl)amino]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone

[3-ethoxy-4-[(12-hydroxy-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-5-yl)amino]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone (PubChem CID 123418725) has the molecular formula C36H44N6O4 and a molecular weight of 624.79 g/mol. Its IUPAC name is [3-ethoxy-4-[(12-hydroxy-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-5-yl)amino]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-ethoxy-4-[(12-hydroxy-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-5-yl)amino]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
PubChem CID123418725
Molecular FormulaC36H44N6O4
Molecular Weight624.79 g/mol
Exact Mass624.34
IUPAC Name[3-ethoxy-4-[(12-hydroxy-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-5-yl)amino]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCN(CCN3CCOCC3)CC2)ccc1Nc1cc2c(cn1)cc(C)cc(O)c1ccccc1n2C
InChIInChI=1S/C36H44N6O4/c1-4-46-34-23-27(36(44)42-15-13-40(14-16-42)11-12-41-17-19-45-20-18-41)9-10-30(34)38-35-24-32-28(25-37-35)21-26(2)22-33(43)29-7-5-6-8-31(29)39(32)3/h5-10,21-25,43H,4,11-20H2,1-3H3,(H,37,38)/b26-21-,33-22+
InChIKeyFWAZZSDNJGAYNH-PBCDKBEQSA-N
XLogP5.10
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.79
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-ethoxy-4-[(12-hydroxy-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-5-yl)amino]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(9E)-5-[2-ethoxy-4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,13,15-heptaen-12-one
CID 144911226
2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-methyl-11,11-dioxopyrido[4,3-b][1,4]benzothiazepin-6-one
CID 118352420
2-[[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70797368
[4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone
CID 58235658
tert-butyl 6-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 66548457
[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-(2-fluoroethoxy)phenyl]-morpholin-4-ylmethanone
CID 71582693
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 113073695
[4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 121258187
(4-ethylpiperazin-1-yl)-[6-(2-methoxy-5-methylanilino)-3-pyridinyl]methanone
CID 109154845
[4-[(5-cyclopropyl-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539186
[5-(2-ethoxyanilino)-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109230172
N-(2-ethoxyphenyl)-2-(2-morpholin-4-ylethylamino)pyridine-4-carboxamide
CID 109168105

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-4-[(12-hydroxy-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-5-yl)amino]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-ethoxy-4-[(12-hydroxy-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-5-yl)amino]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone (CID 123418725) is [3-ethoxy-4-[(12-hydroxy-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-5-yl)amino]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-ethoxy-4-[(12-hydroxy-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-5-yl)amino]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-ethoxy-4-[(12-hydroxy-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-5-yl)amino]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone is CCOc1cc(C(=O)N2CCN(CCN3CCOCC3)CC2)ccc1Nc1cc2c(cn1)cc(C)cc(O)c1ccccc1n2C.
What is the InChIKey of [3-ethoxy-4-[(12-hydroxy-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-5-yl)amino]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone?
The InChIKey is FWAZZSDNJGAYNH-PBCDKBEQSA-N. The full InChI is InChI=1S/C36H44N6O4/c1-4-46-34-23-27(36(44)42-15-13-40(14-16-42)11-12-41-17-19-45-20-18-41)9-10-30(34)38-35-24-32-28(25-37-35)21-26(2)22-33(43)29-7-5-6-8-31(29)39(32)3/h5-10,21-25,43H,4,11-20H2,1-3H3,(H,37,38)/b26-21-,33-22+.
What are the key properties of [3-ethoxy-4-[(12-hydroxy-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-5-yl)amino]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone?
[3-ethoxy-4-[(12-hydroxy-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-5-yl)amino]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone has a molecular weight of 624.79 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-4-[(12-hydroxy-2,10-dimethyl-2,6-diazatricyclo[11.4.0.03,8]heptadeca-1(17),3,5,7,9,11,13,15-octaen-5-yl)amino]phenyl]-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 123418725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).