CID 167580586

C30H77N3O5 — CID 167580586

IUPAC—
SMILESC.C/C(=C\c1cccc(N(C)C)c1)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N2CCNCC2)/C=C/[C@@H]1C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C29H43N3O5.CH4.15H2/c1-20-9-11-25(33)19-27(34)37-28(22(3)17-23-7-6-8-24(18-23)31(4)5)21(2)10-12-26(20)36-29(35)32-15-13-30-14-16-32;;;;;;;;;;;;;;;;/h6-8,10,12,17-18,20-21,25-26,28,30,33H,9,11,13-16,19H2,1-5H3;1H4;15*1H/b12-10+,22-17+;;;;;;;;;;;;;;;;/t20-,21-,25+,26-,28-;;;;;;;;;;;;;;;;/m0................/s1/i;;14*1+1D;1+1
InChIKeyHCYBBTGUMVABRB-QNKWVXLJSA-N
MW589.14 g/mol
LogP8.18
Rot. Bonds4

About CID 167580586

CID 167580586 (PubChem CID 167580586) has the molecular formula C30H77N3O5 and a molecular weight of 589.14 g/mol.

Molecular Properties

Compound NameCID 167580586
PubChem CID167580586
Molecular FormulaC30H77N3O5
Molecular Weight589.14 g/mol
Exact Mass588.77
IUPAC Name—
SMILESC.C/C(=C\c1cccc(N(C)C)c1)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N2CCNCC2)/C=C/[C@@H]1C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C29H43N3O5.CH4.15H2/c1-20-9-11-25(33)19-27(34)37-28(22(3)17-23-7-6-8-24(18-23)31(4)5)21(2)10-12-26(20)36-29(35)32-15-13-30-14-16-32;;;;;;;;;;;;;;;;/h6-8,10,12,17-18,20-21,25-26,28,30,33H,9,11,13-16,19H2,1-5H3;1H4;15*1H/b12-10+,22-17+;;;;;;;;;;;;;;;;/t20-,21-,25+,26-,28-;;;;;;;;;;;;;;;;/m0................/s1/i;;14*1+1D;1+1
InChIKeyHCYBBTGUMVABRB-QNKWVXLJSA-N
XLogP8.18
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.14
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 167580586 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 167580586?
The IUPAC name of CID 167580586 (CID 167580586) is not available.
What is the SMILES notation for CID 167580586?
The canonical SMILES for CID 167580586 is C.C/C(=C\c1cccc(N(C)C)c1)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](OC(=O)N2CCNCC2)/C=C/[C@@H]1C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 167580586?
The InChIKey is HCYBBTGUMVABRB-QNKWVXLJSA-N. The full InChI is InChI=1S/C29H43N3O5.CH4.15H2/c1-20-9-11-25(33)19-27(34)37-28(22(3)17-23-7-6-8-24(18-23)31(4)5)21(2)10-12-26(20)36-29(35)32-15-13-30-14-16-32;;;;;;;;;;;;;;;;/h6-8,10,12,17-18,20-21,25-26,28,30,33H,9,11,13-16,19H2,1-5H3;1H4;15*1H/b12-10+,22-17+;;;;;;;;;;;;;;;;/t20-,21-,25+,26-,28-;;;;;;;;;;;;;;;;/m0................/s1/i;;14*1+1D;1+1.
What are the key properties of CID 167580586?
CID 167580586 has a molecular weight of 589.14 g/mol, XLogP of 8.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167580586 is sourced from PubChem (CID 167580586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).