2-[2,3-dichloro-4-[[(6S)-3-(4-methoxy-3-pentoxyphenyl)-6-methyl-2-methylidene-1,3-diazinan-1-yl]methyl]indol-1-yl]-N,N-dimethylacetamide

C31H40Cl2N4O3 — CID 155704477

IUPAC2-[2,3-dichloro-4-[[(6S)-3-(4-methoxy-3-pentoxyphenyl)-6-methyl-2-methylidene-1,3-diazinan-1-yl]methyl]indol-1-yl]-N,N-dimethylacetamide
SMILESC=C1N(c2ccc(OC)c(OCCCCC)c2)CC[C@H](C)N1Cc1cccc2c1c(Cl)c(Cl)n2CC(=O)N(C)C
InChIInChI=1S/C31H40Cl2N4O3/c1-7-8-9-17-40-27-18-24(13-14-26(27)39-6)35-16-15-21(2)36(22(35)3)19-23-11-10-12-25-29(23)30(32)31(33)37(25)20-28(38)34(4)5/h10-14,18,21H,3,7-9,15-17,19-20H2,1-2,4-6H3/t21-/m0/s1
InChIKeyHTEIYKOQSBHJJG-NRFANRHFSA-N
MW587.59 g/mol
LogP7.19
Rot. Bonds11

About 2-[2,3-dichloro-4-[[(6S)-3-(4-methoxy-3-pentoxyphenyl)-6-methyl-2-methylidene-1,3-diazinan-1-yl]methyl]indol-1-yl]-N,N-dimethylacetamide

2-[2,3-dichloro-4-[[(6S)-3-(4-methoxy-3-pentoxyphenyl)-6-methyl-2-methylidene-1,3-diazinan-1-yl]methyl]indol-1-yl]-N,N-dimethylacetamide (PubChem CID 155704477) has the molecular formula C31H40Cl2N4O3 and a molecular weight of 587.59 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-[[(6S)-3-(4-methoxy-3-pentoxyphenyl)-6-methyl-2-methylidene-1,3-diazinan-1-yl]methyl]indol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2,3-dichloro-4-[[(6S)-3-(4-methoxy-3-pentoxyphenyl)-6-methyl-2-methylidene-1,3-diazinan-1-yl]methyl]indol-1-yl]-N,N-dimethylacetamide
PubChem CID155704477
Molecular FormulaC31H40Cl2N4O3
Molecular Weight587.59 g/mol
Exact Mass586.25
IUPAC Name2-[2,3-dichloro-4-[[(6S)-3-(4-methoxy-3-pentoxyphenyl)-6-methyl-2-methylidene-1,3-diazinan-1-yl]methyl]indol-1-yl]-N,N-dimethylacetamide
SMILESC=C1N(c2ccc(OC)c(OCCCCC)c2)CC[C@H](C)N1Cc1cccc2c1c(Cl)c(Cl)n2CC(=O)N(C)C
InChIInChI=1S/C31H40Cl2N4O3/c1-7-8-9-17-40-27-18-24(13-14-26(27)39-6)35-16-15-21(2)36(22(35)3)19-23-11-10-12-25-29(23)30(32)31(33)37(25)20-28(38)34(4)5/h10-14,18,21H,3,7-9,15-17,19-20H2,1-2,4-6H3/t21-/m0/s1
InChIKeyHTEIYKOQSBHJJG-NRFANRHFSA-N
XLogP7.19
TPSA50.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.59
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2,3-dichloro-4-[[(6S)-3-(4-methoxy-3-pentoxyphenyl)-6-methyl-2-methylidene-1,3-diazinan-1-yl]methyl]indol-1-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

(4S)-3-[[3-chloro-1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]pyrrolo[2,3-b]pyridin-4-yl]methyl]-1-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-diazinan-2-one
CID 155170105
1-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one
CID 155170069
methyl 3-methoxy-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxoimidazolidin-1-yl]methyl]benzoate
CID 155169840
2-[4-[1-[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropyl]pyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide
CID 155169906
4-methoxy-3-pentoxybenzamide
CID 82041442
1-[[1-(2-amino-2-methylpropyl)-3-chloropyrrolo[2,3-b]pyridin-4-yl]methyl]-3-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one
CID 155170024
(2S,3S)-1-[(3-butoxy-4-methoxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 122124655
2-[3-ethyl-4-[[3-(4-methoxy-3-pentoxyphenyl)-2-oxo-1,3-diazinan-1-yl]methyl]phenyl]acetic acid
CID 155704476
1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223
N-(1-benzylpiperidin-4-yl)-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]decanamide
CID 4235665
2-(4-methoxy-3-pentoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 22682562
3-butoxy-4-methoxybenzoyl chloride
CID 15733507

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-4-[[(6S)-3-(4-methoxy-3-pentoxyphenyl)-6-methyl-2-methylidene-1,3-diazinan-1-yl]methyl]indol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[2,3-dichloro-4-[[(6S)-3-(4-methoxy-3-pentoxyphenyl)-6-methyl-2-methylidene-1,3-diazinan-1-yl]methyl]indol-1-yl]-N,N-dimethylacetamide (CID 155704477) is 2-[2,3-dichloro-4-[[(6S)-3-(4-methoxy-3-pentoxyphenyl)-6-methyl-2-methylidene-1,3-diazinan-1-yl]methyl]indol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2,3-dichloro-4-[[(6S)-3-(4-methoxy-3-pentoxyphenyl)-6-methyl-2-methylidene-1,3-diazinan-1-yl]methyl]indol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2,3-dichloro-4-[[(6S)-3-(4-methoxy-3-pentoxyphenyl)-6-methyl-2-methylidene-1,3-diazinan-1-yl]methyl]indol-1-yl]-N,N-dimethylacetamide is C=C1N(c2ccc(OC)c(OCCCCC)c2)CC[C@H](C)N1Cc1cccc2c1c(Cl)c(Cl)n2CC(=O)N(C)C.
What is the InChIKey of 2-[2,3-dichloro-4-[[(6S)-3-(4-methoxy-3-pentoxyphenyl)-6-methyl-2-methylidene-1,3-diazinan-1-yl]methyl]indol-1-yl]-N,N-dimethylacetamide?
The InChIKey is HTEIYKOQSBHJJG-NRFANRHFSA-N. The full InChI is InChI=1S/C31H40Cl2N4O3/c1-7-8-9-17-40-27-18-24(13-14-26(27)39-6)35-16-15-21(2)36(22(35)3)19-23-11-10-12-25-29(23)30(32)31(33)37(25)20-28(38)34(4)5/h10-14,18,21H,3,7-9,15-17,19-20H2,1-2,4-6H3/t21-/m0/s1.
What are the key properties of 2-[2,3-dichloro-4-[[(6S)-3-(4-methoxy-3-pentoxyphenyl)-6-methyl-2-methylidene-1,3-diazinan-1-yl]methyl]indol-1-yl]-N,N-dimethylacetamide?
2-[2,3-dichloro-4-[[(6S)-3-(4-methoxy-3-pentoxyphenyl)-6-methyl-2-methylidene-1,3-diazinan-1-yl]methyl]indol-1-yl]-N,N-dimethylacetamide has a molecular weight of 587.59 g/mol, XLogP of 7.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dichloro-4-[[(6S)-3-(4-methoxy-3-pentoxyphenyl)-6-methyl-2-methylidene-1,3-diazinan-1-yl]methyl]indol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 155704477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).