[3-[[3-cyano-1-(3-methoxypropyl)indol-6-yl]methyl]-6-hydroxy-2,9-dimethyl-8-[[(2R)-6-oxaspiro[2.5]octan-2-yl]carbamoyl]decan-5-yl]carbamic acid

C35H52N4O6 — CID 68653164

IUPAC[3-[[3-cyano-1-(3-methoxypropyl)indol-6-yl]methyl]-6-hydroxy-2,9-dimethyl-8-[[(2R)-6-oxaspiro[2.5]octan-2-yl]carbamoyl]decan-5-yl]carbamic acid
SMILESCOCCCn1cc(C#N)c2ccc(CC(CC(NC(=O)O)C(O)CC(C(=O)N[C@@H]3CC34CCOCC4)C(C)C)C(C)C)cc21
InChIInChI=1S/C35H52N4O6/c1-22(2)25(15-24-7-8-27-26(20-36)21-39(30(27)16-24)11-6-12-44-5)17-29(37-34(42)43)31(40)18-28(23(3)4)33(41)38-32-19-35(32)9-13-45-14-10-35/h7-8,16,21-23,25,28-29,31-32,37,40H,6,9-15,17-19H2,1-5H3,(H,38,41)(H,42,43)/t25?,28?,29?,31?,32-/m1/s1
InChIKeyZHIWTICFRKYNOB-LGLJCCEDSA-N
MW624.82 g/mol
LogP5.10
Rot. Bonds16

About [3-[[3-cyano-1-(3-methoxypropyl)indol-6-yl]methyl]-6-hydroxy-2,9-dimethyl-8-[[(2R)-6-oxaspiro[2.5]octan-2-yl]carbamoyl]decan-5-yl]carbamic acid

[3-[[3-cyano-1-(3-methoxypropyl)indol-6-yl]methyl]-6-hydroxy-2,9-dimethyl-8-[[(2R)-6-oxaspiro[2.5]octan-2-yl]carbamoyl]decan-5-yl]carbamic acid (PubChem CID 68653164) has the molecular formula C35H52N4O6 and a molecular weight of 624.82 g/mol. Its IUPAC name is [3-[[3-cyano-1-(3-methoxypropyl)indol-6-yl]methyl]-6-hydroxy-2,9-dimethyl-8-[[(2R)-6-oxaspiro[2.5]octan-2-yl]carbamoyl]decan-5-yl]carbamic acid.

Molecular Properties

Compound Name[3-[[3-cyano-1-(3-methoxypropyl)indol-6-yl]methyl]-6-hydroxy-2,9-dimethyl-8-[[(2R)-6-oxaspiro[2.5]octan-2-yl]carbamoyl]decan-5-yl]carbamic acid
PubChem CID68653164
Molecular FormulaC35H52N4O6
Molecular Weight624.82 g/mol
Exact Mass624.39
IUPAC Name[3-[[3-cyano-1-(3-methoxypropyl)indol-6-yl]methyl]-6-hydroxy-2,9-dimethyl-8-[[(2R)-6-oxaspiro[2.5]octan-2-yl]carbamoyl]decan-5-yl]carbamic acid
SMILESCOCCCn1cc(C#N)c2ccc(CC(CC(NC(=O)O)C(O)CC(C(=O)N[C@@H]3CC34CCOCC4)C(C)C)C(C)C)cc21
InChIInChI=1S/C35H52N4O6/c1-22(2)25(15-24-7-8-27-26(20-36)21-39(30(27)16-24)11-6-12-44-5)17-29(37-34(42)43)31(40)18-28(23(3)4)33(41)38-32-19-35(32)9-13-45-14-10-35/h7-8,16,21-23,25,28-29,31-32,37,40H,6,9-15,17-19H2,1-5H3,(H,38,41)(H,42,43)/t25?,28?,29?,31?,32-/m1/s1
InChIKeyZHIWTICFRKYNOB-LGLJCCEDSA-N
XLogP5.10
TPSA145.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[[3-cyano-1-(3-methoxypropyl)indol-6-yl]methyl]-6-hydroxy-2,9-dimethyl-8-[[(2R)-6-oxaspiro[2.5]octan-2-yl]carbamoyl]decan-5-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-cyano-1-(3-methoxypropyl)indol-6-yl]methyl]-6-hydroxy-2,9-dimethyl-8-[[(2R)-6-oxaspiro[2.5]octan-2-yl]carbamoyl]decan-5-yl]carbamic acid?
The IUPAC name of [3-[[3-cyano-1-(3-methoxypropyl)indol-6-yl]methyl]-6-hydroxy-2,9-dimethyl-8-[[(2R)-6-oxaspiro[2.5]octan-2-yl]carbamoyl]decan-5-yl]carbamic acid (CID 68653164) is [3-[[3-cyano-1-(3-methoxypropyl)indol-6-yl]methyl]-6-hydroxy-2,9-dimethyl-8-[[(2R)-6-oxaspiro[2.5]octan-2-yl]carbamoyl]decan-5-yl]carbamic acid.
What is the SMILES notation for [3-[[3-cyano-1-(3-methoxypropyl)indol-6-yl]methyl]-6-hydroxy-2,9-dimethyl-8-[[(2R)-6-oxaspiro[2.5]octan-2-yl]carbamoyl]decan-5-yl]carbamic acid?
The canonical SMILES for [3-[[3-cyano-1-(3-methoxypropyl)indol-6-yl]methyl]-6-hydroxy-2,9-dimethyl-8-[[(2R)-6-oxaspiro[2.5]octan-2-yl]carbamoyl]decan-5-yl]carbamic acid is COCCCn1cc(C#N)c2ccc(CC(CC(NC(=O)O)C(O)CC(C(=O)N[C@@H]3CC34CCOCC4)C(C)C)C(C)C)cc21.
What is the InChIKey of [3-[[3-cyano-1-(3-methoxypropyl)indol-6-yl]methyl]-6-hydroxy-2,9-dimethyl-8-[[(2R)-6-oxaspiro[2.5]octan-2-yl]carbamoyl]decan-5-yl]carbamic acid?
The InChIKey is ZHIWTICFRKYNOB-LGLJCCEDSA-N. The full InChI is InChI=1S/C35H52N4O6/c1-22(2)25(15-24-7-8-27-26(20-36)21-39(30(27)16-24)11-6-12-44-5)17-29(37-34(42)43)31(40)18-28(23(3)4)33(41)38-32-19-35(32)9-13-45-14-10-35/h7-8,16,21-23,25,28-29,31-32,37,40H,6,9-15,17-19H2,1-5H3,(H,38,41)(H,42,43)/t25?,28?,29?,31?,32-/m1/s1.
What are the key properties of [3-[[3-cyano-1-(3-methoxypropyl)indol-6-yl]methyl]-6-hydroxy-2,9-dimethyl-8-[[(2R)-6-oxaspiro[2.5]octan-2-yl]carbamoyl]decan-5-yl]carbamic acid?
[3-[[3-cyano-1-(3-methoxypropyl)indol-6-yl]methyl]-6-hydroxy-2,9-dimethyl-8-[[(2R)-6-oxaspiro[2.5]octan-2-yl]carbamoyl]decan-5-yl]carbamic acid has a molecular weight of 624.82 g/mol, XLogP of 5.10, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-cyano-1-(3-methoxypropyl)indol-6-yl]methyl]-6-hydroxy-2,9-dimethyl-8-[[(2R)-6-oxaspiro[2.5]octan-2-yl]carbamoyl]decan-5-yl]carbamic acid is sourced from PubChem (CID 68653164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).