1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde

C57H64N10O6 — CID 123259733

IUPAC1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde
SMILESCC(=O)COc1c(C)cc2cccnc2c1N1CCCNCC1.CCOC(=O)COc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1.O=Cc1ccn(-c2ccccc2)n1
InChIInChI=1S/C29H33N5O3.C18H23N3O2.C10H8N2O/c1-3-36-26(35)21-37-29-22(2)19-23-9-7-13-30-27(23)28(29)33-15-8-14-32(17-18-33)20-24-12-16-34(31-24)25-10-5-4-6-11-25;1-13-11-15-5-3-7-20-16(15)17(18(13)23-12-14(2)22)21-9-4-6-19-8-10-21;13-8-9-6-7-12(11-9)10-4-2-1-3-5-10/h4-7,9-13,16,19H,3,8,14-15,17-18,20-21H2,1-2H3;3,5,7,11,19H,4,6,8-10,12H2,1-2H3;1-8H
InChIKeyFMZRORZLZFTSAU-UHFFFAOYSA-N
MW985.20 g/mol
LogP8.38
Rot. Bonds14

About 1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde

1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde (PubChem CID 123259733) has the molecular formula C57H64N10O6 and a molecular weight of 985.20 g/mol. Its IUPAC name is 1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde
PubChem CID123259733
Molecular FormulaC57H64N10O6
Molecular Weight985.20 g/mol
Exact Mass984.50
IUPAC Name1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde
SMILESCC(=O)COc1c(C)cc2cccnc2c1N1CCCNCC1.CCOC(=O)COc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1.O=Cc1ccn(-c2ccccc2)n1
InChIInChI=1S/C29H33N5O3.C18H23N3O2.C10H8N2O/c1-3-36-26(35)21-37-29-22(2)19-23-9-7-13-30-27(23)28(29)33-15-8-14-32(17-18-33)20-24-12-16-34(31-24)25-10-5-4-6-11-25;1-13-11-15-5-3-7-20-16(15)17(18(13)23-12-14(2)22)21-9-4-6-19-8-10-21;13-8-9-6-7-12(11-9)10-4-2-1-3-5-10/h4-7,9-13,16,19H,3,8,14-15,17-18,20-21H2,1-2H3;3,5,7,11,19H,4,6,8-10,12H2,1-2H3;1-8H
InChIKeyFMZRORZLZFTSAU-UHFFFAOYSA-N
XLogP8.38
TPSA162.07 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.20
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde?
The IUPAC name of 1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde (CID 123259733) is 1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde.
What is the SMILES notation for 1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde?
The canonical SMILES for 1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde is CC(=O)COc1c(C)cc2cccnc2c1N1CCCNCC1.CCOC(=O)COc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1.O=Cc1ccn(-c2ccccc2)n1.
What is the InChIKey of 1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde?
The InChIKey is FMZRORZLZFTSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3.C18H23N3O2.C10H8N2O/c1-3-36-26(35)21-37-29-22(2)19-23-9-7-13-30-27(23)28(29)33-15-8-14-32(17-18-33)20-24-12-16-34(31-24)25-10-5-4-6-11-25;1-13-11-15-5-3-7-20-16(15)17(18(13)23-12-14(2)22)21-9-4-6-19-8-10-21;13-8-9-6-7-12(11-9)10-4-2-1-3-5-10/h4-7,9-13,16,19H,3,8,14-15,17-18,20-21H2,1-2H3;3,5,7,11,19H,4,6,8-10,12H2,1-2H3;1-8H.
What are the key properties of 1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde?
1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde has a molecular weight of 985.20 g/mol, XLogP of 8.38, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(1,4-diazepan-1-yl)-6-methylquinolin-7-yl]oxypropan-2-one;ethyl 2-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxyacetate;1-phenylpyrazole-3-carbaldehyde is sourced from PubChem (CID 123259733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).