5-[2-[9-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

C37H50N4O5 — CID 24811673

IUPAC5-[2-[9-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCN(CCCCCCCCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cnc([C@](O)(c2ccccc2)C2CCCC2)o1
InChIInChI=1S/C37H50N4O5/c1-41(26-29-24-39-36(46-29)37(45,28-16-10-11-17-28)27-14-8-7-9-15-27)23-13-6-4-2-3-5-12-22-38-25-33(43)30-18-20-32(42)35-31(30)19-21-34(44)40-35/h7-9,14-15,18-21,24,28,33,38,42-43,45H,2-6,10-13,16-17,22-23,25-26H2,1H3,(H,40,44)/t33?,37-/m0/s1
InChIKeyGTSCTBHGGDQPTK-NYZBEGEVSA-N
MW630.83 g/mol
LogP6.13
Rot. Bonds18

About 5-[2-[9-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one

5-[2-[9-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (PubChem CID 24811673) has the molecular formula C37H50N4O5 and a molecular weight of 630.83 g/mol. Its IUPAC name is 5-[2-[9-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[2-[9-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID24811673
Molecular FormulaC37H50N4O5
Molecular Weight630.83 g/mol
Exact Mass630.38
IUPAC Name5-[2-[9-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
SMILESCN(CCCCCCCCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cnc([C@](O)(c2ccccc2)C2CCCC2)o1
InChIInChI=1S/C37H50N4O5/c1-41(26-29-24-39-36(46-29)37(45,28-16-10-11-17-28)27-14-8-7-9-15-27)23-13-6-4-2-3-5-12-22-38-25-33(43)30-18-20-32(42)35-31(30)19-21-34(44)40-35/h7-9,14-15,18-21,24,28,33,38,42-43,45H,2-6,10-13,16-17,22-23,25-26H2,1H3,(H,40,44)/t33?,37-/m0/s1
InChIKeyGTSCTBHGGDQPTK-NYZBEGEVSA-N
XLogP6.13
TPSA134.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 56.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[9-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The IUPAC name of 5-[2-[9-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one (CID 24811673) is 5-[2-[9-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one.
What is the SMILES notation for 5-[2-[9-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The canonical SMILES for 5-[2-[9-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is CN(CCCCCCCCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)Cc1cnc([C@](O)(c2ccccc2)C2CCCC2)o1.
What is the InChIKey of 5-[2-[9-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
The InChIKey is GTSCTBHGGDQPTK-NYZBEGEVSA-N. The full InChI is InChI=1S/C37H50N4O5/c1-41(26-29-24-39-36(46-29)37(45,28-16-10-11-17-28)27-14-8-7-9-15-27)23-13-6-4-2-3-5-12-22-38-25-33(43)30-18-20-32(42)35-31(30)19-21-34(44)40-35/h7-9,14-15,18-21,24,28,33,38,42-43,45H,2-6,10-13,16-17,22-23,25-26H2,1H3,(H,40,44)/t33?,37-/m0/s1.
What are the key properties of 5-[2-[9-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one?
5-[2-[9-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one has a molecular weight of 630.83 g/mol, XLogP of 6.13, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[9-[[2-[(R)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-methylamino]nonylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 24811673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).