7-chloro-2,3,4,5-tetrahydroazepine-1-carbaldehyde;4-cycloheptyl-2,5-dimethoxypyridine;2-(2,5-dimethoxy-4-pyridinyl)azepane-1-carbaldehyde;4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine;7-(2,5-dimethoxy-4-pyridinyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde

C67H94ClN11O11 — CID 157360797

IUPAC7-chloro-2,3,4,5-tetrahydroazepine-1-carbaldehyde;4-cycloheptyl-2,5-dimethoxypyridine;2-(2,5-dimethoxy-4-pyridinyl)azepane-1-carbaldehyde;4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine;7-(2,5-dimethoxy-4-pyridinyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde
SMILESCOc1cc(C2=CCCCCN2C=O)c(OC)cn1.COc1cc(C2CCCCCC2)c(OC)cn1.COc1cc(C2CCCCCN2C=O)c(OC)cn1.COc1cc(C2CCCCCN2c2cc(C)nc(N)n2)c(OC)cn1.O=CN1CCCCC=C1Cl
InChIInChI=1S/C18H25N5O2.C14H20N2O3.C14H18N2O3.C14H21NO2.C7H10ClNO/c1-12-9-16(22-18(19)21-12)23-8-6-4-5-7-14(23)13-10-17(25-3)20-11-15(13)24-2;2*1-18-13-9-15-14(19-2)8-11(13)12-6-4-3-5-7-16(12)10-17;1-16-13-10-15-14(17-2)9-12(13)11-7-5-3-4-6-8-11;8-7-4-2-1-3-5-9(7)6-10/h9-11,14H,4-8H2,1-3H3,(H2,19,21,22);8-10,12H,3-7H2,1-2H3;6,8-10H,3-5,7H2,1-2H3;9-11H,3-8H2,1-2H3;4,6H,1-3,5H2
InChIKeyBIPQPLRIQOOYAN-UHFFFAOYSA-N
MW1265.01 g/mol
LogP12.40
Rot. Bonds16

About 7-chloro-2,3,4,5-tetrahydroazepine-1-carbaldehyde;4-cycloheptyl-2,5-dimethoxypyridine;2-(2,5-dimethoxy-4-pyridinyl)azepane-1-carbaldehyde;4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine;7-(2,5-dimethoxy-4-pyridinyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde

7-chloro-2,3,4,5-tetrahydroazepine-1-carbaldehyde;4-cycloheptyl-2,5-dimethoxypyridine;2-(2,5-dimethoxy-4-pyridinyl)azepane-1-carbaldehyde;4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine;7-(2,5-dimethoxy-4-pyridinyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde (PubChem CID 157360797) has the molecular formula C67H94ClN11O11 and a molecular weight of 1265.01 g/mol. Its IUPAC name is 7-chloro-2,3,4,5-tetrahydroazepine-1-carbaldehyde;4-cycloheptyl-2,5-dimethoxypyridine;2-(2,5-dimethoxy-4-pyridinyl)azepane-1-carbaldehyde;4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine;7-(2,5-dimethoxy-4-pyridinyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde.

Molecular Properties

Compound Name7-chloro-2,3,4,5-tetrahydroazepine-1-carbaldehyde;4-cycloheptyl-2,5-dimethoxypyridine;2-(2,5-dimethoxy-4-pyridinyl)azepane-1-carbaldehyde;4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine;7-(2,5-dimethoxy-4-pyridinyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde
PubChem CID157360797
Molecular FormulaC67H94ClN11O11
Molecular Weight1265.01 g/mol
Exact Mass1263.68
IUPAC Name7-chloro-2,3,4,5-tetrahydroazepine-1-carbaldehyde;4-cycloheptyl-2,5-dimethoxypyridine;2-(2,5-dimethoxy-4-pyridinyl)azepane-1-carbaldehyde;4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine;7-(2,5-dimethoxy-4-pyridinyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde
SMILESCOc1cc(C2=CCCCCN2C=O)c(OC)cn1.COc1cc(C2CCCCCC2)c(OC)cn1.COc1cc(C2CCCCCN2C=O)c(OC)cn1.COc1cc(C2CCCCCN2c2cc(C)nc(N)n2)c(OC)cn1.O=CN1CCCCC=C1Cl
InChIInChI=1S/C18H25N5O2.C14H20N2O3.C14H18N2O3.C14H21NO2.C7H10ClNO/c1-12-9-16(22-18(19)21-12)23-8-6-4-5-7-14(23)13-10-17(25-3)20-11-15(13)24-2;2*1-18-13-9-15-14(19-2)8-11(13)12-6-4-3-5-7-16(12)10-17;1-16-13-10-15-14(17-2)9-12(13)11-7-5-3-4-6-8-11;8-7-4-2-1-3-5-9(7)6-10/h9-11,14H,4-8H2,1-3H3,(H2,19,21,22);8-10,12H,3-7H2,1-2H3;6,8-10H,3-5,7H2,1-2H3;9-11H,3-8H2,1-2H3;4,6H,1-3,5H2
InChIKeyBIPQPLRIQOOYAN-UHFFFAOYSA-N
XLogP12.40
TPSA241.37 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.01
LogP ≤ 512.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 7-chloro-2,3,4,5-tetrahydroazepine-1-carbaldehyde;4-cycloheptyl-2,5-dimethoxypyridine;2-(2,5-dimethoxy-4-pyridinyl)azepane-1-carbaldehyde;4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine;7-(2,5-dimethoxy-4-pyridinyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde with MolForge

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Related Compounds

4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146193899
4-[(2R)-2-(2-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146193903
3-[(2R)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol
CID 146193661
3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol
CID 146214854
methyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate
CID 146215409
4-[(2R)-2-(2-chloro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146193610
4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146193634
4-[(2R)-2-(2-cyclopropyl-4-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146214825
4-methyl-6-[2-(2-methylphenyl)azepan-1-yl]pyrimidin-2-amine
CID 146215377
4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 167006672
4-[3-(2-chloro-4-methoxy-5-methylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215461
2-(6-methoxy-3-pyridinyl)piperidine-1-carbaldehyde
CID 102539308

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2,3,4,5-tetrahydroazepine-1-carbaldehyde;4-cycloheptyl-2,5-dimethoxypyridine;2-(2,5-dimethoxy-4-pyridinyl)azepane-1-carbaldehyde;4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine;7-(2,5-dimethoxy-4-pyridinyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde?
The IUPAC name of 7-chloro-2,3,4,5-tetrahydroazepine-1-carbaldehyde;4-cycloheptyl-2,5-dimethoxypyridine;2-(2,5-dimethoxy-4-pyridinyl)azepane-1-carbaldehyde;4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine;7-(2,5-dimethoxy-4-pyridinyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde (CID 157360797) is 7-chloro-2,3,4,5-tetrahydroazepine-1-carbaldehyde;4-cycloheptyl-2,5-dimethoxypyridine;2-(2,5-dimethoxy-4-pyridinyl)azepane-1-carbaldehyde;4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine;7-(2,5-dimethoxy-4-pyridinyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde.
What is the SMILES notation for 7-chloro-2,3,4,5-tetrahydroazepine-1-carbaldehyde;4-cycloheptyl-2,5-dimethoxypyridine;2-(2,5-dimethoxy-4-pyridinyl)azepane-1-carbaldehyde;4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine;7-(2,5-dimethoxy-4-pyridinyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde?
The canonical SMILES for 7-chloro-2,3,4,5-tetrahydroazepine-1-carbaldehyde;4-cycloheptyl-2,5-dimethoxypyridine;2-(2,5-dimethoxy-4-pyridinyl)azepane-1-carbaldehyde;4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine;7-(2,5-dimethoxy-4-pyridinyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde is COc1cc(C2=CCCCCN2C=O)c(OC)cn1.COc1cc(C2CCCCCC2)c(OC)cn1.COc1cc(C2CCCCCN2C=O)c(OC)cn1.COc1cc(C2CCCCCN2c2cc(C)nc(N)n2)c(OC)cn1.O=CN1CCCCC=C1Cl.
What is the InChIKey of 7-chloro-2,3,4,5-tetrahydroazepine-1-carbaldehyde;4-cycloheptyl-2,5-dimethoxypyridine;2-(2,5-dimethoxy-4-pyridinyl)azepane-1-carbaldehyde;4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine;7-(2,5-dimethoxy-4-pyridinyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde?
The InChIKey is BIPQPLRIQOOYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2.C14H20N2O3.C14H18N2O3.C14H21NO2.C7H10ClNO/c1-12-9-16(22-18(19)21-12)23-8-6-4-5-7-14(23)13-10-17(25-3)20-11-15(13)24-2;2*1-18-13-9-15-14(19-2)8-11(13)12-6-4-3-5-7-16(12)10-17;1-16-13-10-15-14(17-2)9-12(13)11-7-5-3-4-6-8-11;8-7-4-2-1-3-5-9(7)6-10/h9-11,14H,4-8H2,1-3H3,(H2,19,21,22);8-10,12H,3-7H2,1-2H3;6,8-10H,3-5,7H2,1-2H3;9-11H,3-8H2,1-2H3;4,6H,1-3,5H2.
What are the key properties of 7-chloro-2,3,4,5-tetrahydroazepine-1-carbaldehyde;4-cycloheptyl-2,5-dimethoxypyridine;2-(2,5-dimethoxy-4-pyridinyl)azepane-1-carbaldehyde;4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine;7-(2,5-dimethoxy-4-pyridinyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde?
7-chloro-2,3,4,5-tetrahydroazepine-1-carbaldehyde;4-cycloheptyl-2,5-dimethoxypyridine;2-(2,5-dimethoxy-4-pyridinyl)azepane-1-carbaldehyde;4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine;7-(2,5-dimethoxy-4-pyridinyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde has a molecular weight of 1265.01 g/mol, XLogP of 12.40, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,3,4,5-tetrahydroazepine-1-carbaldehyde;4-cycloheptyl-2,5-dimethoxypyridine;2-(2,5-dimethoxy-4-pyridinyl)azepane-1-carbaldehyde;4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine;7-(2,5-dimethoxy-4-pyridinyl)-2,3,4,5-tetrahydroazepine-1-carbaldehyde is sourced from PubChem (CID 157360797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).