7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde

C29H32N2O3 — CID 174685587

IUPAC7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CCCCC(C=O)N1Cc1ccc2c(c1)c1ccccc1n2C
InChIInChI=1S/C29H32N2O3/c1-30-24-11-7-5-10-22(24)23-17-20(15-16-25(23)30)18-31-21(19-32)9-4-6-12-26(31)29-27(33-2)13-8-14-28(29)34-3/h5,7-8,10-11,13-17,19,21,26H,4,6,9,12,18H2,1-3H3
InChIKeyJDGOALBRHGHYEZ-UHFFFAOYSA-N
MW456.59 g/mol
LogP6.03
Rot. Bonds6

About 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde

7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde (PubChem CID 174685587) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde.

Molecular Properties

Compound Name7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde
PubChem CID174685587
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CCCCC(C=O)N1Cc1ccc2c(c1)c1ccccc1n2C
InChIInChI=1S/C29H32N2O3/c1-30-24-11-7-5-10-22(24)23-17-20(15-16-25(23)30)18-31-21(19-32)9-4-6-12-26(31)29-27(33-2)13-8-14-28(29)34-3/h5,7-8,10-11,13-17,19,21,26H,4,6,9,12,18H2,1-3H3
InChIKeyJDGOALBRHGHYEZ-UHFFFAOYSA-N
XLogP6.03
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2,6-dimethoxyphenyl)-1-[(1-methylindol-2-yl)methyl]piperidine-2-carbaldehyde
CID 174685483
7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde
CID 174685486
7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde
CID 174685489
6-(2,6-dimethoxyphenyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-2-carbaldehyde
CID 174685596
7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde
CID 174685602
6-(2,6-dimethoxyphenyl)-1-[(4-fluoro-3-pyridin-2-ylphenyl)methyl]piperidine-2-carbaldehyde
CID 174697802
(6R)-6-(2,6-dimethoxyphenyl)-1-(quinolin-2-ylmethyl)piperidine-2-carbaldehyde
CID 174697806
1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde
CID 174697712
6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde
CID 174685519
1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde
CID 174697688
(2R)-1-benzyl-2-(2,6-dimethoxyphenyl)pyrrolidine
CID 124500714
(2R)-2-(2,6-dimethoxyphenyl)piperidine-1-carbaldehyde
CID 124500754

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde?
The IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde (CID 174685587) is 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde.
What is the SMILES notation for 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde?
The canonical SMILES for 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde is COc1cccc(OC)c1C1CCCCC(C=O)N1Cc1ccc2c(c1)c1ccccc1n2C.
What is the InChIKey of 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde?
The InChIKey is JDGOALBRHGHYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-30-24-11-7-5-10-22(24)23-17-20(15-16-25(23)30)18-31-21(19-32)9-4-6-12-26(31)29-27(33-2)13-8-14-28(29)34-3/h5,7-8,10-11,13-17,19,21,26H,4,6,9,12,18H2,1-3H3.
What are the key properties of 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde?
7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde has a molecular weight of 456.59 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde is sourced from PubChem (CID 174685587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).