CID 160879388

C29H41Cl3N10O3 — CID 160879388

IUPAC—
SMILESCC(C)c1c(C(=O)O)cnc2cc(Cl)nn12.CC(C)c1c(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C19H17Cl2N7O.C10H10ClN3O2.7H2/c1-11(2)18-13(10-22-17-8-16(21)26-27(17)18)7-14(29)5-12-6-15(20)19(23-9-12)28-24-3-4-25-28;1-5(2)9-6(10(15)16)4-12-8-3-7(11)13-14(8)9;;;;;;;/h3-4,6,8-11H,5,7H2,1-2H3;3-5H,1-2H3,(H,15,16);7*1H/i;;7*1+1D
InChIKeySMVJCGSRGXIVSA-VJNPIJFGSA-N
MW698.16 g/mol
LogP7.42
Rot. Bonds8

About CID 160879388

CID 160879388 (PubChem CID 160879388) has the molecular formula C29H41Cl3N10O3 and a molecular weight of 698.16 g/mol.

Molecular Properties

Compound NameCID 160879388
PubChem CID160879388
Molecular FormulaC29H41Cl3N10O3
Molecular Weight698.16 g/mol
Exact Mass696.33
IUPAC Name—
SMILESCC(C)c1c(C(=O)O)cnc2cc(Cl)nn12.CC(C)c1c(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H]
InChIInChI=1S/C19H17Cl2N7O.C10H10ClN3O2.7H2/c1-11(2)18-13(10-22-17-8-16(21)26-27(17)18)7-14(29)5-12-6-15(20)19(23-9-12)28-24-3-4-25-28;1-5(2)9-6(10(15)16)4-12-8-3-7(11)13-14(8)9;;;;;;;/h3-4,6,8-11H,5,7H2,1-2H3;3-5H,1-2H3,(H,15,16);7*1H/i;;7*1+1D
InChIKeySMVJCGSRGXIVSA-VJNPIJFGSA-N
XLogP7.42
TPSA158.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.16
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 160879388?
The IUPAC name of CID 160879388 (CID 160879388) is not available.
What is the SMILES notation for CID 160879388?
The canonical SMILES for CID 160879388 is CC(C)c1c(C(=O)O)cnc2cc(Cl)nn12.CC(C)c1c(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].
What is the InChIKey of CID 160879388?
The InChIKey is SMVJCGSRGXIVSA-VJNPIJFGSA-N. The full InChI is InChI=1S/C19H17Cl2N7O.C10H10ClN3O2.7H2/c1-11(2)18-13(10-22-17-8-16(21)26-27(17)18)7-14(29)5-12-6-15(20)19(23-9-12)28-24-3-4-25-28;1-5(2)9-6(10(15)16)4-12-8-3-7(11)13-14(8)9;;;;;;;/h3-4,6,8-11H,5,7H2,1-2H3;3-5H,1-2H3,(H,15,16);7*1H/i;;7*1+1D.
What are the key properties of CID 160879388?
CID 160879388 has a molecular weight of 698.16 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160879388 is sourced from PubChem (CID 160879388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).