CID 159455011

C28H31ClN2O5 — CID 159455011

IUPAC—
SMILESCC(C)(C)OC(=O)CC1=N[C@@]2(CO1)c1cc(CC(=O)c3ccc(Cl)cn3)ccc1OC(C)(C)C21CC1
InChIInChI=1S/C28H31ClN2O5/c1-25(2,3)36-24(33)14-23-31-28(16-34-23)19-12-17(13-21(32)20-8-7-18(29)15-30-20)6-9-22(19)35-26(4,5)27(28)10-11-27/h6-9,12,15H,10-11,13-14,16H2,1-5H3/t28-/m0/s1
InChIKeyLTVXEUWTFWOYPQ-NDEPHWFRSA-N
MW511.02 g/mol
LogP5.47
Rot. Bonds5

About CID 159455011

CID 159455011 (PubChem CID 159455011) has the molecular formula C28H31ClN2O5 and a molecular weight of 511.02 g/mol.

Molecular Properties

Compound NameCID 159455011
PubChem CID159455011
Molecular FormulaC28H31ClN2O5
Molecular Weight511.02 g/mol
Exact Mass510.19
IUPAC Name—
SMILESCC(C)(C)OC(=O)CC1=N[C@@]2(CO1)c1cc(CC(=O)c3ccc(Cl)cn3)ccc1OC(C)(C)C21CC1
InChIInChI=1S/C28H31ClN2O5/c1-25(2,3)36-24(33)14-23-31-28(16-34-23)19-12-17(13-21(32)20-8-7-18(29)15-30-20)6-9-22(19)35-26(4,5)27(28)10-11-27/h6-9,12,15H,10-11,13-14,16H2,1-5H3/t28-/m0/s1
InChIKeyLTVXEUWTFWOYPQ-NDEPHWFRSA-N
XLogP5.47
TPSA87.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.02
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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2-[3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58304283
2-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]-1-(5-chloro-2-pyridinyl)ethanone
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CID 161008430
CID 161008430
CID 147485411
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CID 159515178
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tert-butyl N-[(5R)-5-[5-[2-(5-chloro-2-pyridinyl)-2-oxoethyl]-2-fluorophenyl]-1-hydroxy-2,5-dimethyl-1-(methylamino)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 161197196
2-[3-[(5S)-3-amino-5-methyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of CID 159455011?
The IUPAC name of CID 159455011 (CID 159455011) is not available.
What is the SMILES notation for CID 159455011?
The canonical SMILES for CID 159455011 is CC(C)(C)OC(=O)CC1=N[C@@]2(CO1)c1cc(CC(=O)c3ccc(Cl)cn3)ccc1OC(C)(C)C21CC1.
What is the InChIKey of CID 159455011?
The InChIKey is LTVXEUWTFWOYPQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H31ClN2O5/c1-25(2,3)36-24(33)14-23-31-28(16-34-23)19-12-17(13-21(32)20-8-7-18(29)15-30-20)6-9-22(19)35-26(4,5)27(28)10-11-27/h6-9,12,15H,10-11,13-14,16H2,1-5H3/t28-/m0/s1.
What are the key properties of CID 159455011?
CID 159455011 has a molecular weight of 511.02 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159455011 is sourced from PubChem (CID 159455011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).