CID 157131736

C30H42N8O5 — CID 157131736

IUPAC—
SMILESCO[C@@H](C)c1c(C(=O)O)cnc2cc(C)nn12.CO[C@@H](C)c1c(CC(=O)Cc2cncc(C#N)c2)cnc2cc(C)nn12.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C19H19N5O2.C11H13N3O3.5H2/c1-12-4-18-22-11-16(19(13(2)26-3)24(18)23-12)7-17(25)6-14-5-15(8-20)10-21-9-14;1-6-4-9-12-5-8(11(15)16)10(7(2)17-3)14(9)13-6;;;;;/h4-5,9-11,13H,6-7H2,1-3H3;4-5,7H,1-3H3,(H,15,16);5*1H/t13-;7-;;;;;/m00...../s1/i;;5*1+1D
InChIKeyAJDRQRMPOIHSKY-HMLDLQJXSA-N
MW604.78 g/mol
LogP5.04
Rot. Bonds9

About CID 157131736

CID 157131736 (PubChem CID 157131736) has the molecular formula C30H42N8O5 and a molecular weight of 604.78 g/mol.

Molecular Properties

Compound NameCID 157131736
PubChem CID157131736
Molecular FormulaC30H42N8O5
Molecular Weight604.78 g/mol
Exact Mass604.39
IUPAC Name—
SMILESCO[C@@H](C)c1c(C(=O)O)cnc2cc(C)nn12.CO[C@@H](C)c1c(CC(=O)Cc2cncc(C#N)c2)cnc2cc(C)nn12.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C19H19N5O2.C11H13N3O3.5H2/c1-12-4-18-22-11-16(19(13(2)26-3)24(18)23-12)7-17(25)6-14-5-15(8-20)10-21-9-14;1-6-4-9-12-5-8(11(15)16)10(7(2)17-3)14(9)13-6;;;;;/h4-5,9-11,13H,6-7H2,1-3H3;4-5,7H,1-3H3,(H,15,16);5*1H/t13-;7-;;;;;/m00...../s1/i;;5*1+1D
InChIKeyAJDRQRMPOIHSKY-HMLDLQJXSA-N
XLogP5.04
TPSA169.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 157131736?
The IUPAC name of CID 157131736 (CID 157131736) is not available.
What is the SMILES notation for CID 157131736?
The canonical SMILES for CID 157131736 is CO[C@@H](C)c1c(C(=O)O)cnc2cc(C)nn12.CO[C@@H](C)c1c(CC(=O)Cc2cncc(C#N)c2)cnc2cc(C)nn12.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].
What is the InChIKey of CID 157131736?
The InChIKey is AJDRQRMPOIHSKY-HMLDLQJXSA-N. The full InChI is InChI=1S/C19H19N5O2.C11H13N3O3.5H2/c1-12-4-18-22-11-16(19(13(2)26-3)24(18)23-12)7-17(25)6-14-5-15(8-20)10-21-9-14;1-6-4-9-12-5-8(11(15)16)10(7(2)17-3)14(9)13-6;;;;;/h4-5,9-11,13H,6-7H2,1-3H3;4-5,7H,1-3H3,(H,15,16);5*1H/t13-;7-;;;;;/m00...../s1/i;;5*1+1D.
What are the key properties of CID 157131736?
CID 157131736 has a molecular weight of 604.78 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157131736 is sourced from PubChem (CID 157131736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).