CID 168850468

C29H38ClN5O5 — CID 168850468

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3onc4c3CCC[C@@]43CCCCC34OCCO4)nc(Cl)n2)CC12CC2
InChIInChI=1S/C29H38ClN5O5/c1-26(2,3)39-25(36)35-14-13-34(18-27(35)11-12-27)21-17-20(31-24(30)32-21)22-19-7-6-9-28(23(19)33-40-22)8-4-5-10-29(28)37-15-16-38-29/h17H,4-16,18H2,1-3H3/t28-/m0/s1
InChIKeyKDBUXIVZCCKRJX-NDEPHWFRSA-N
MW572.11 g/mol
LogP5.27
Rot. Bonds2

About CID 168850468

CID 168850468 (PubChem CID 168850468) has the molecular formula C29H38ClN5O5 and a molecular weight of 572.11 g/mol.

Molecular Properties

Compound NameCID 168850468
PubChem CID168850468
Molecular FormulaC29H38ClN5O5
Molecular Weight572.11 g/mol
Exact Mass571.26
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3onc4c3CCC[C@@]43CCCCC34OCCO4)nc(Cl)n2)CC12CC2
InChIInChI=1S/C29H38ClN5O5/c1-26(2,3)39-25(36)35-14-13-34(18-27(35)11-12-27)21-17-20(31-24(30)32-21)22-19-7-6-9-28(23(19)33-40-22)8-4-5-10-29(28)37-15-16-38-29/h17H,4-16,18H2,1-3H3/t28-/m0/s1
InChIKeyKDBUXIVZCCKRJX-NDEPHWFRSA-N
XLogP5.27
TPSA103.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.11
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of CID 168850468?
The IUPAC name of CID 168850468 (CID 168850468) is not available.
What is the SMILES notation for CID 168850468?
The canonical SMILES for CID 168850468 is CC(C)(C)OC(=O)N1CCN(c2cc(-c3onc4c3CCC[C@@]43CCCCC34OCCO4)nc(Cl)n2)CC12CC2.
What is the InChIKey of CID 168850468?
The InChIKey is KDBUXIVZCCKRJX-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H38ClN5O5/c1-26(2,3)39-25(36)35-14-13-34(18-27(35)11-12-27)21-17-20(31-24(30)32-21)22-19-7-6-9-28(23(19)33-40-22)8-4-5-10-29(28)37-15-16-38-29/h17H,4-16,18H2,1-3H3/t28-/m0/s1.
What are the key properties of CID 168850468?
CID 168850468 has a molecular weight of 572.11 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168850468 is sourced from PubChem (CID 168850468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).