[9-(methanesulfonamido)-3-(5-phenylpentan-2-yloxy)phenanthridin-1-yl] 4-morpholin-4-ylbutanoate

C33H39N3O6S — CID 70485433

IUPAC[9-(methanesulfonamido)-3-(5-phenylpentan-2-yloxy)phenanthridin-1-yl] 4-morpholin-4-ylbutanoate
SMILESCC(CCCc1ccccc1)Oc1cc(OC(=O)CCCN2CCOCC2)c2c(c1)ncc1ccc(NS(C)(=O)=O)cc12
InChIInChI=1S/C33H39N3O6S/c1-24(8-6-11-25-9-4-3-5-10-25)41-28-21-30-33(29-20-27(35-43(2,38)39)14-13-26(29)23-34-30)31(22-28)42-32(37)12-7-15-36-16-18-40-19-17-36/h3-5,9-10,13-14,20-24,35H,6-8,11-12,15-19H2,1-2H3
InChIKeyCDJBNWIOSPVALZ-UHFFFAOYSA-N
MW605.76 g/mol
LogP5.57
Rot. Bonds13

About [9-(methanesulfonamido)-3-(5-phenylpentan-2-yloxy)phenanthridin-1-yl] 4-morpholin-4-ylbutanoate

[9-(methanesulfonamido)-3-(5-phenylpentan-2-yloxy)phenanthridin-1-yl] 4-morpholin-4-ylbutanoate (PubChem CID 70485433) has the molecular formula C33H39N3O6S and a molecular weight of 605.76 g/mol. Its IUPAC name is [9-(methanesulfonamido)-3-(5-phenylpentan-2-yloxy)phenanthridin-1-yl] 4-morpholin-4-ylbutanoate.

Molecular Properties

Compound Name[9-(methanesulfonamido)-3-(5-phenylpentan-2-yloxy)phenanthridin-1-yl] 4-morpholin-4-ylbutanoate
PubChem CID70485433
Molecular FormulaC33H39N3O6S
Molecular Weight605.76 g/mol
Exact Mass605.26
IUPAC Name[9-(methanesulfonamido)-3-(5-phenylpentan-2-yloxy)phenanthridin-1-yl] 4-morpholin-4-ylbutanoate
SMILESCC(CCCc1ccccc1)Oc1cc(OC(=O)CCCN2CCOCC2)c2c(c1)ncc1ccc(NS(C)(=O)=O)cc12
InChIInChI=1S/C33H39N3O6S/c1-24(8-6-11-25-9-4-3-5-10-25)41-28-21-30-33(29-20-27(35-43(2,38)39)14-13-26(29)23-34-30)31(22-28)42-32(37)12-7-15-36-16-18-40-19-17-36/h3-5,9-10,13-14,20-24,35H,6-8,11-12,15-19H2,1-2H3
InChIKeyCDJBNWIOSPVALZ-UHFFFAOYSA-N
XLogP5.57
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.76
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
CID 146346198
3-[14-(methanesulfonamido)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-5-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 67411090
[4,4-dimethyl-7-(5-phenylpentan-2-yl)-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl] 4-morpholin-4-ylbutanoate;hydrochloride
CID 21409756
[4-(8-oxo-7-propanoyldecyl)phenyl] 4-morpholin-4-ylbutanoate
CID 23455720
5-methyl-N-(3-morpholin-4-ylpropyl)-N-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]pyrazine-2-carboxamide
CID 3307273
4-[3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 22471284
4-[3-fluoro-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-(3-phenylpropyl)piperidine-4-carboxylic acid
CID 22469031
phenyl 3-morpholin-4-ylpropanoate
CID 12036172
naphthalen-1-yl 3-morpholin-4-ylpropanoate
CID 68790783
5-methyl-N-[3-(3-morpholin-4-ylpropylamino)-3-oxopropyl]-N-(2-phenylethyl)pyrazine-2-carboxamide
CID 42783038
4-chloro-3-methoxy-N-[5-(3-morpholin-4-ylpropoxy)-7-phenylmethoxyquinazolin-4-yl]benzamide
CID 174448103
(2S)-2-amino-N-(2-morpholin-4-ylethyl)-4-phenylbutanamide
CID 104983793

Frequently Asked Questions

What is the IUPAC name of [9-(methanesulfonamido)-3-(5-phenylpentan-2-yloxy)phenanthridin-1-yl] 4-morpholin-4-ylbutanoate?
The IUPAC name of [9-(methanesulfonamido)-3-(5-phenylpentan-2-yloxy)phenanthridin-1-yl] 4-morpholin-4-ylbutanoate (CID 70485433) is [9-(methanesulfonamido)-3-(5-phenylpentan-2-yloxy)phenanthridin-1-yl] 4-morpholin-4-ylbutanoate.
What is the SMILES notation for [9-(methanesulfonamido)-3-(5-phenylpentan-2-yloxy)phenanthridin-1-yl] 4-morpholin-4-ylbutanoate?
The canonical SMILES for [9-(methanesulfonamido)-3-(5-phenylpentan-2-yloxy)phenanthridin-1-yl] 4-morpholin-4-ylbutanoate is CC(CCCc1ccccc1)Oc1cc(OC(=O)CCCN2CCOCC2)c2c(c1)ncc1ccc(NS(C)(=O)=O)cc12.
What is the InChIKey of [9-(methanesulfonamido)-3-(5-phenylpentan-2-yloxy)phenanthridin-1-yl] 4-morpholin-4-ylbutanoate?
The InChIKey is CDJBNWIOSPVALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O6S/c1-24(8-6-11-25-9-4-3-5-10-25)41-28-21-30-33(29-20-27(35-43(2,38)39)14-13-26(29)23-34-30)31(22-28)42-32(37)12-7-15-36-16-18-40-19-17-36/h3-5,9-10,13-14,20-24,35H,6-8,11-12,15-19H2,1-2H3.
What are the key properties of [9-(methanesulfonamido)-3-(5-phenylpentan-2-yloxy)phenanthridin-1-yl] 4-morpholin-4-ylbutanoate?
[9-(methanesulfonamido)-3-(5-phenylpentan-2-yloxy)phenanthridin-1-yl] 4-morpholin-4-ylbutanoate has a molecular weight of 605.76 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(methanesulfonamido)-3-(5-phenylpentan-2-yloxy)phenanthridin-1-yl] 4-morpholin-4-ylbutanoate is sourced from PubChem (CID 70485433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).