[8-[4-[3-morpholin-4-yl-1-(2-morpholin-4-yl-1,3-thiazol-4-yl)propyl]-1,4-diazepan-1-yl]quinolin-7-yl]methanol

C29H40N6O3S — CID 58107315

IUPAC[8-[4-[3-morpholin-4-yl-1-(2-morpholin-4-yl-1,3-thiazol-4-yl)propyl]-1,4-diazepan-1-yl]quinolin-7-yl]methanol
SMILESOCc1ccc2cccnc2c1N1CCCN(C(CCN2CCOCC2)c2csc(N3CCOCC3)n2)CC1
InChIInChI=1S/C29H40N6O3S/c36-21-24-5-4-23-3-1-7-30-27(23)28(24)34-9-2-8-33(11-12-34)26(6-10-32-13-17-37-18-14-32)25-22-39-29(31-25)35-15-19-38-20-16-35/h1,3-5,7,22,26,36H,2,6,8-21H2
InChIKeyKHUPTPFHDKMHFK-UHFFFAOYSA-N
MW552.75 g/mol
LogP3.00
Rot. Bonds8

About [8-[4-[3-morpholin-4-yl-1-(2-morpholin-4-yl-1,3-thiazol-4-yl)propyl]-1,4-diazepan-1-yl]quinolin-7-yl]methanol

[8-[4-[3-morpholin-4-yl-1-(2-morpholin-4-yl-1,3-thiazol-4-yl)propyl]-1,4-diazepan-1-yl]quinolin-7-yl]methanol (PubChem CID 58107315) has the molecular formula C29H40N6O3S and a molecular weight of 552.75 g/mol. Its IUPAC name is [8-[4-[3-morpholin-4-yl-1-(2-morpholin-4-yl-1,3-thiazol-4-yl)propyl]-1,4-diazepan-1-yl]quinolin-7-yl]methanol.

Molecular Properties

Compound Name[8-[4-[3-morpholin-4-yl-1-(2-morpholin-4-yl-1,3-thiazol-4-yl)propyl]-1,4-diazepan-1-yl]quinolin-7-yl]methanol
PubChem CID58107315
Molecular FormulaC29H40N6O3S
Molecular Weight552.75 g/mol
Exact Mass552.29
IUPAC Name[8-[4-[3-morpholin-4-yl-1-(2-morpholin-4-yl-1,3-thiazol-4-yl)propyl]-1,4-diazepan-1-yl]quinolin-7-yl]methanol
SMILESOCc1ccc2cccnc2c1N1CCCN(C(CCN2CCOCC2)c2csc(N3CCOCC3)n2)CC1
InChIInChI=1S/C29H40N6O3S/c36-21-24-5-4-23-3-1-7-30-27(23)28(24)34-9-2-8-33(11-12-34)26(6-10-32-13-17-37-18-14-32)25-22-39-29(31-25)35-15-19-38-20-16-35/h1,3-5,7,22,26,36H,2,6,8-21H2
InChIKeyKHUPTPFHDKMHFK-UHFFFAOYSA-N
XLogP3.00
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.75
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [8-[4-[3-morpholin-4-yl-1-(2-morpholin-4-yl-1,3-thiazol-4-yl)propyl]-1,4-diazepan-1-yl]quinolin-7-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[4-[3-morpholin-4-yl-1-(2-morpholin-4-yl-1,3-thiazol-4-yl)propyl]-1,4-diazepan-1-yl]quinolin-7-yl]methanol?
The IUPAC name of [8-[4-[3-morpholin-4-yl-1-(2-morpholin-4-yl-1,3-thiazol-4-yl)propyl]-1,4-diazepan-1-yl]quinolin-7-yl]methanol (CID 58107315) is [8-[4-[3-morpholin-4-yl-1-(2-morpholin-4-yl-1,3-thiazol-4-yl)propyl]-1,4-diazepan-1-yl]quinolin-7-yl]methanol.
What is the SMILES notation for [8-[4-[3-morpholin-4-yl-1-(2-morpholin-4-yl-1,3-thiazol-4-yl)propyl]-1,4-diazepan-1-yl]quinolin-7-yl]methanol?
The canonical SMILES for [8-[4-[3-morpholin-4-yl-1-(2-morpholin-4-yl-1,3-thiazol-4-yl)propyl]-1,4-diazepan-1-yl]quinolin-7-yl]methanol is OCc1ccc2cccnc2c1N1CCCN(C(CCN2CCOCC2)c2csc(N3CCOCC3)n2)CC1.
What is the InChIKey of [8-[4-[3-morpholin-4-yl-1-(2-morpholin-4-yl-1,3-thiazol-4-yl)propyl]-1,4-diazepan-1-yl]quinolin-7-yl]methanol?
The InChIKey is KHUPTPFHDKMHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O3S/c36-21-24-5-4-23-3-1-7-30-27(23)28(24)34-9-2-8-33(11-12-34)26(6-10-32-13-17-37-18-14-32)25-22-39-29(31-25)35-15-19-38-20-16-35/h1,3-5,7,22,26,36H,2,6,8-21H2.
What are the key properties of [8-[4-[3-morpholin-4-yl-1-(2-morpholin-4-yl-1,3-thiazol-4-yl)propyl]-1,4-diazepan-1-yl]quinolin-7-yl]methanol?
[8-[4-[3-morpholin-4-yl-1-(2-morpholin-4-yl-1,3-thiazol-4-yl)propyl]-1,4-diazepan-1-yl]quinolin-7-yl]methanol has a molecular weight of 552.75 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[4-[3-morpholin-4-yl-1-(2-morpholin-4-yl-1,3-thiazol-4-yl)propyl]-1,4-diazepan-1-yl]quinolin-7-yl]methanol is sourced from PubChem (CID 58107315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).