[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[(6Z,10Z)-4-ethyl-10-[(3-methoxy-4-pyridinyl)amino]-9-methyl-3,5,8,9-tetrahydro-1H-cyclonona[c]furan-6-yl]methylidene]azanium

C36H41F2N4O3+ — CID 145043228

IUPAC[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[(6Z,10Z)-4-ethyl-10-[(3-methoxy-4-pyridinyl)amino]-9-methyl-3,5,8,9-tetrahydro-1H-cyclonona[c]furan-6-yl]methylidene]azanium
SMILESCCOc1cc(F)c(CNc2ccccc2C(=[NH2+])/C2=C\CC(C)/C(Nc3ccncc3OC)=C3\COCC3=C(CC)C2)c(F)c1
InChIInChI=1S/C36H40F2N4O3/c1-5-23-15-24(12-11-22(3)36(29-21-44-20-28(23)29)42-33-13-14-40-19-34(33)43-4)35(39)26-9-7-8-10-32(26)41-18-27-30(37)16-25(45-6-2)17-31(27)38/h7-10,12-14,16-17,19,22,39,41H,5-6,11,15,18,20-21H2,1-4H3,(H,40,42)/p+1/b24-12-,28-23?,36-29+,39-35?
InChIKeyDACYQQLIUMSQGL-YJBUHBSJSA-O
MW615.75 g/mol
LogP6.39
Rot. Bonds11

About [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[(6Z,10Z)-4-ethyl-10-[(3-methoxy-4-pyridinyl)amino]-9-methyl-3,5,8,9-tetrahydro-1H-cyclonona[c]furan-6-yl]methylidene]azanium

[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[(6Z,10Z)-4-ethyl-10-[(3-methoxy-4-pyridinyl)amino]-9-methyl-3,5,8,9-tetrahydro-1H-cyclonona[c]furan-6-yl]methylidene]azanium (PubChem CID 145043228) has the molecular formula C36H41F2N4O3+ and a molecular weight of 615.75 g/mol. Its IUPAC name is [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[(6Z,10Z)-4-ethyl-10-[(3-methoxy-4-pyridinyl)amino]-9-methyl-3,5,8,9-tetrahydro-1H-cyclonona[c]furan-6-yl]methylidene]azanium.

Molecular Properties

Compound Name[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[(6Z,10Z)-4-ethyl-10-[(3-methoxy-4-pyridinyl)amino]-9-methyl-3,5,8,9-tetrahydro-1H-cyclonona[c]furan-6-yl]methylidene]azanium
PubChem CID145043228
Molecular FormulaC36H41F2N4O3+
Molecular Weight615.75 g/mol
Exact Mass615.31
IUPAC Name[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[(6Z,10Z)-4-ethyl-10-[(3-methoxy-4-pyridinyl)amino]-9-methyl-3,5,8,9-tetrahydro-1H-cyclonona[c]furan-6-yl]methylidene]azanium
SMILESCCOc1cc(F)c(CNc2ccccc2C(=[NH2+])/C2=C\CC(C)/C(Nc3ccncc3OC)=C3\COCC3=C(CC)C2)c(F)c1
InChIInChI=1S/C36H40F2N4O3/c1-5-23-15-24(12-11-22(3)36(29-21-44-20-28(23)29)42-33-13-14-40-19-34(33)43-4)35(39)26-9-7-8-10-32(26)41-18-27-30(37)16-25(45-6-2)17-31(27)38/h7-10,12-14,16-17,19,22,39,41H,5-6,11,15,18,20-21H2,1-4H3,(H,40,42)/p+1/b24-12-,28-23?,36-29+,39-35?
InChIKeyDACYQQLIUMSQGL-YJBUHBSJSA-O
XLogP6.39
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.75
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[(6Z,10Z)-4-ethyl-10-[(3-methoxy-4-pyridinyl)amino]-9-methyl-3,5,8,9-tetrahydro-1H-cyclonona[c]furan-6-yl]methylidene]azanium with MolForge

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Related Compounds

N-(4-(benzyloxy)phenethyl)pyridin-4-amine
CID 44292136
3-[(2S)-2-amino-3-{[5-(4-fluorophenyl)pyridin-3-yl]oxy}propyl]-1H-indole
CID 10193747
3-N-[2-(4-fluorophenoxy)ethyl]-5-N-[(1S)-1-phenylethyl]pyridine-3,5-diamine
CID 44393007
N-[(E)-3-(4-phenoxyphenyl)prop-2-enyl]-2-(trifluoromethyl)pyridin-4-amine
CID 166627780
(4-Benzyloxy-benzyl)-pyridin-4-yl-amine
CID 9860803
N-[(1S)-1-[4-[(3R)-1-(2-cyclopropyl-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 90301951
N-[(1S)-1-[4-[1-(2-pyridin-3-yloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 90315523
N-[(1S)-1-[4-[(3R)-1-[2-[(4-fluorophenyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668896
N-[(1S)-1-[4-[(3R)-1-[2-[(3-fluorophenyl)methoxy]-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668898
US10149839, Example 30
CID 134199581
1-[[5-(4-fluorophenyl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)propan-2-amine
CID 49830435
1-(4-methylmorpholin-2-yl)-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]methanamine
CID 53551647

Frequently Asked Questions

What is the IUPAC name of [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[(6Z,10Z)-4-ethyl-10-[(3-methoxy-4-pyridinyl)amino]-9-methyl-3,5,8,9-tetrahydro-1H-cyclonona[c]furan-6-yl]methylidene]azanium?
The IUPAC name of [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[(6Z,10Z)-4-ethyl-10-[(3-methoxy-4-pyridinyl)amino]-9-methyl-3,5,8,9-tetrahydro-1H-cyclonona[c]furan-6-yl]methylidene]azanium (CID 145043228) is [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[(6Z,10Z)-4-ethyl-10-[(3-methoxy-4-pyridinyl)amino]-9-methyl-3,5,8,9-tetrahydro-1H-cyclonona[c]furan-6-yl]methylidene]azanium.
What is the SMILES notation for [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[(6Z,10Z)-4-ethyl-10-[(3-methoxy-4-pyridinyl)amino]-9-methyl-3,5,8,9-tetrahydro-1H-cyclonona[c]furan-6-yl]methylidene]azanium?
The canonical SMILES for [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[(6Z,10Z)-4-ethyl-10-[(3-methoxy-4-pyridinyl)amino]-9-methyl-3,5,8,9-tetrahydro-1H-cyclonona[c]furan-6-yl]methylidene]azanium is CCOc1cc(F)c(CNc2ccccc2C(=[NH2+])/C2=C\CC(C)/C(Nc3ccncc3OC)=C3\COCC3=C(CC)C2)c(F)c1.
What is the InChIKey of [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[(6Z,10Z)-4-ethyl-10-[(3-methoxy-4-pyridinyl)amino]-9-methyl-3,5,8,9-tetrahydro-1H-cyclonona[c]furan-6-yl]methylidene]azanium?
The InChIKey is DACYQQLIUMSQGL-YJBUHBSJSA-O. The full InChI is InChI=1S/C36H40F2N4O3/c1-5-23-15-24(12-11-22(3)36(29-21-44-20-28(23)29)42-33-13-14-40-19-34(33)43-4)35(39)26-9-7-8-10-32(26)41-18-27-30(37)16-25(45-6-2)17-31(27)38/h7-10,12-14,16-17,19,22,39,41H,5-6,11,15,18,20-21H2,1-4H3,(H,40,42)/p+1/b24-12-,28-23?,36-29+,39-35?.
What are the key properties of [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[(6Z,10Z)-4-ethyl-10-[(3-methoxy-4-pyridinyl)amino]-9-methyl-3,5,8,9-tetrahydro-1H-cyclonona[c]furan-6-yl]methylidene]azanium?
[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[(6Z,10Z)-4-ethyl-10-[(3-methoxy-4-pyridinyl)amino]-9-methyl-3,5,8,9-tetrahydro-1H-cyclonona[c]furan-6-yl]methylidene]azanium has a molecular weight of 615.75 g/mol, XLogP of 6.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[(6Z,10Z)-4-ethyl-10-[(3-methoxy-4-pyridinyl)amino]-9-methyl-3,5,8,9-tetrahydro-1H-cyclonona[c]furan-6-yl]methylidene]azanium is sourced from PubChem (CID 145043228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).