[3-[5-[(Z)-1-[4-(diazinan-1-ylmethyl)hex-5-en-2-ylideneamino]prop-1-enyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-2-yl]-2-pyridinyl]-methoxymethanamine

C39H56N6O — CID 169183242

IUPAC[3-[5-[(Z)-1-[4-(diazinan-1-ylmethyl)hex-5-en-2-ylideneamino]prop-1-enyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-2-yl]-2-pyridinyl]-methoxymethanamine
SMILESC=CCCC(C)(C)Cc1c(-c2cccnc2C(N)OC)n(CC)c2ccc(C(=C/C)/N=C(\C)CC(C=C)CN3CCCCN3)cc12
InChIInChI=1S/C39H56N6O/c1-9-13-20-39(6,7)26-33-32-25-30(34(11-3)43-28(5)24-29(10-2)27-44-23-15-14-22-42-44)18-19-35(32)45(12-4)37(33)31-17-16-21-41-36(31)38(40)46-8/h9-11,16-19,21,25,29,38,42H,1-2,12-15,20,22-24,26-27,40H2,3-8H3/b34-11-,43-28+
InChIKeyABKPTZSZWYYNIG-OTQQNEFISA-N
MW624.92 g/mol
LogP8.48
Rot. Bonds16

About [3-[5-[(Z)-1-[4-(diazinan-1-ylmethyl)hex-5-en-2-ylideneamino]prop-1-enyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-2-yl]-2-pyridinyl]-methoxymethanamine

[3-[5-[(Z)-1-[4-(diazinan-1-ylmethyl)hex-5-en-2-ylideneamino]prop-1-enyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-2-yl]-2-pyridinyl]-methoxymethanamine (PubChem CID 169183242) has the molecular formula C39H56N6O and a molecular weight of 624.92 g/mol. Its IUPAC name is [3-[5-[(Z)-1-[4-(diazinan-1-ylmethyl)hex-5-en-2-ylideneamino]prop-1-enyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-2-yl]-2-pyridinyl]-methoxymethanamine.

Molecular Properties

Compound Name[3-[5-[(Z)-1-[4-(diazinan-1-ylmethyl)hex-5-en-2-ylideneamino]prop-1-enyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-2-yl]-2-pyridinyl]-methoxymethanamine
PubChem CID169183242
Molecular FormulaC39H56N6O
Molecular Weight624.92 g/mol
Exact Mass624.45
IUPAC Name[3-[5-[(Z)-1-[4-(diazinan-1-ylmethyl)hex-5-en-2-ylideneamino]prop-1-enyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-2-yl]-2-pyridinyl]-methoxymethanamine
SMILESC=CCCC(C)(C)Cc1c(-c2cccnc2C(N)OC)n(CC)c2ccc(C(=C/C)/N=C(\C)CC(C=C)CN3CCCCN3)cc12
InChIInChI=1S/C39H56N6O/c1-9-13-20-39(6,7)26-33-32-25-30(34(11-3)43-28(5)24-29(10-2)27-44-23-15-14-22-42-44)18-19-35(32)45(12-4)37(33)31-17-16-21-41-36(31)38(40)46-8/h9-11,16-19,21,25,29,38,42H,1-2,12-15,20,22-24,26-27,40H2,3-8H3/b34-11-,43-28+
InChIKeyABKPTZSZWYYNIG-OTQQNEFISA-N
XLogP8.48
TPSA80.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.92
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(Z)-1-(3-ethoxybutan-2-ylideneamino)prop-1-enyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol;methanamine
CID 176980090
cesium;N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylmorpholine-4-carboxamide;4-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]imino-2-[1-(diazinan-1-yl)ethyl]pentanal;carbanide;methanamine
CID 171516395
3-[2-[2-(1-aminopropyl)-3-pyridinyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-5-yl]-5-(2-methylbut-3-enyl)phenol
CID 166144448
2-[1-(azetidin-1-yl)ethenyl-methylamino]-N'-[7-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]iminooctylamino]-3-methylbutanehydrazide
CID 171516900
[3-[5-[2-[2-amino-3-(diazinan-1-yl)but-3-enyl]-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] nitrite
CID 168983442
1-[4-[3-(2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]thiomorpholin-2-yl]but-3-en-2-amine
CID 168983473
3-[1-ethyl-5-piperidin-1-yl-2-(2-propan-2-yl-3-pyridinyl)indol-3-yl]-2,2-dimethylpropan-1-ol
CID 156736843
1-(diazinan-1-yl)-3-[4-[1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]-2-(methylamino)propan-1-one
CID 166116138
[3-[5-bromo-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-dimethylsilane
CID 156679001
N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine
CID 166144424
N-[1-(diazinan-1-yl)-3-[3-[3-(3-ethenoxy-2,2-dimethylpropyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 166145388
N-[1-(diazinan-1-yl)-3-[3-[3-(2,2-dimethyl-4-oxopentyl)-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-5-yl]-5-hydroxyphenyl]-1-oxopropan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 171516748

Frequently Asked Questions

What is the IUPAC name of [3-[5-[(Z)-1-[4-(diazinan-1-ylmethyl)hex-5-en-2-ylideneamino]prop-1-enyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-2-yl]-2-pyridinyl]-methoxymethanamine?
The IUPAC name of [3-[5-[(Z)-1-[4-(diazinan-1-ylmethyl)hex-5-en-2-ylideneamino]prop-1-enyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-2-yl]-2-pyridinyl]-methoxymethanamine (CID 169183242) is [3-[5-[(Z)-1-[4-(diazinan-1-ylmethyl)hex-5-en-2-ylideneamino]prop-1-enyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-2-yl]-2-pyridinyl]-methoxymethanamine.
What is the SMILES notation for [3-[5-[(Z)-1-[4-(diazinan-1-ylmethyl)hex-5-en-2-ylideneamino]prop-1-enyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-2-yl]-2-pyridinyl]-methoxymethanamine?
The canonical SMILES for [3-[5-[(Z)-1-[4-(diazinan-1-ylmethyl)hex-5-en-2-ylideneamino]prop-1-enyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-2-yl]-2-pyridinyl]-methoxymethanamine is C=CCCC(C)(C)Cc1c(-c2cccnc2C(N)OC)n(CC)c2ccc(C(=C/C)/N=C(\C)CC(C=C)CN3CCCCN3)cc12.
What is the InChIKey of [3-[5-[(Z)-1-[4-(diazinan-1-ylmethyl)hex-5-en-2-ylideneamino]prop-1-enyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-2-yl]-2-pyridinyl]-methoxymethanamine?
The InChIKey is ABKPTZSZWYYNIG-OTQQNEFISA-N. The full InChI is InChI=1S/C39H56N6O/c1-9-13-20-39(6,7)26-33-32-25-30(34(11-3)43-28(5)24-29(10-2)27-44-23-15-14-22-42-44)18-19-35(32)45(12-4)37(33)31-17-16-21-41-36(31)38(40)46-8/h9-11,16-19,21,25,29,38,42H,1-2,12-15,20,22-24,26-27,40H2,3-8H3/b34-11-,43-28+.
What are the key properties of [3-[5-[(Z)-1-[4-(diazinan-1-ylmethyl)hex-5-en-2-ylideneamino]prop-1-enyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-2-yl]-2-pyridinyl]-methoxymethanamine?
[3-[5-[(Z)-1-[4-(diazinan-1-ylmethyl)hex-5-en-2-ylideneamino]prop-1-enyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-2-yl]-2-pyridinyl]-methoxymethanamine has a molecular weight of 624.92 g/mol, XLogP of 8.48, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(Z)-1-[4-(diazinan-1-ylmethyl)hex-5-en-2-ylideneamino]prop-1-enyl]-3-(2,2-dimethylhex-5-enyl)-1-ethylindol-2-yl]-2-pyridinyl]-methoxymethanamine is sourced from PubChem (CID 169183242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).