3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one

C32H39N5O2 — CID 70893784

IUPAC3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one
SMILESCC(=O)C(C)(C)CCOc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1
InChIInChI=1S/C32H39N5O2/c1-24-22-26-10-8-15-33-29(26)30(31(24)39-21-14-32(3,4)25(2)38)36-17-9-16-35(19-20-36)23-27-13-18-37(34-27)28-11-6-5-7-12-28/h5-8,10-13,15,18,22H,9,14,16-17,19-21,23H2,1-4H3
InChIKeyBGPMCDMDZXVQEW-UHFFFAOYSA-N
MW525.70 g/mol
LogP5.83
Rot. Bonds9

About 3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one

3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one (PubChem CID 70893784) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one
PubChem CID70893784
Molecular FormulaC32H39N5O2
Molecular Weight525.70 g/mol
Exact Mass525.31
IUPAC Name3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one
SMILESCC(=O)C(C)(C)CCOc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1
InChIInChI=1S/C32H39N5O2/c1-24-22-26-10-8-15-33-29(26)30(31(24)39-21-14-32(3,4)25(2)38)36-17-9-16-35(19-20-36)23-27-13-18-37(34-27)28-11-6-5-7-12-28/h5-8,10-13,15,18,22H,9,14,16-17,19-21,23H2,1-4H3
InChIKeyBGPMCDMDZXVQEW-UHFFFAOYSA-N
XLogP5.83
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one?
The IUPAC name of 3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one (CID 70893784) is 3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one.
What is the SMILES notation for 3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one?
The canonical SMILES for 3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one is CC(=O)C(C)(C)CCOc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1.
What is the InChIKey of 3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one?
The InChIKey is BGPMCDMDZXVQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O2/c1-24-22-26-10-8-15-33-29(26)30(31(24)39-21-14-32(3,4)25(2)38)36-17-9-16-35(19-20-36)23-27-13-18-37(34-27)28-11-6-5-7-12-28/h5-8,10-13,15,18,22H,9,14,16-17,19-21,23H2,1-4H3.
What are the key properties of 3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one?
3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one has a molecular weight of 525.70 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one is sourced from PubChem (CID 70893784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).