CID 178105416

C31H48N6O3S — CID 178105416

IUPAC—
SMILESCC.CCC[C@@H]([C@H](C)n1nc(C)c2c(SC)nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc21)N(C)C
InChIInChI=1S/C29H42N6O3S.C2H6/c1-7-11-21(34(4)5)19(3)35-26-22(18(2)32-35)27(39-6)31-25(30-26)23-20-12-10-14-28(24(20)38-33-23)13-8-9-15-29(28)36-16-17-37-29;1-2/h19,21H,7-17H2,1-6H3;1-2H3/t19-,21-,28-;/m0./s1
InChIKeyDSDUKXDRZXWSRB-HUQDUCBISA-N
MW584.83 g/mol
LogP6.72
Rot. Bonds7

About CID 178105416

CID 178105416 (PubChem CID 178105416) has the molecular formula C31H48N6O3S and a molecular weight of 584.83 g/mol.

Molecular Properties

Compound NameCID 178105416
PubChem CID178105416
Molecular FormulaC31H48N6O3S
Molecular Weight584.83 g/mol
Exact Mass584.35
IUPAC Name—
SMILESCC.CCC[C@@H]([C@H](C)n1nc(C)c2c(SC)nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc21)N(C)C
InChIInChI=1S/C29H42N6O3S.C2H6/c1-7-11-21(34(4)5)19(3)35-26-22(18(2)32-35)27(39-6)31-25(30-26)23-20-12-10-14-28(24(20)38-33-23)13-8-9-15-29(28)36-16-17-37-29;1-2/h19,21H,7-17H2,1-6H3;1-2H3/t19-,21-,28-;/m0./s1
InChIKeyDSDUKXDRZXWSRB-HUQDUCBISA-N
XLogP6.72
TPSA91.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.83
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

CID 178106504
CID 178106504
CID 178106004
CID 178106004
(7S)-3-(3-ethyl-4-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 178105403
CID 178105762
CID 178105762
2'-amino-3-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104820
CID 176593858
CID 176593858
CID 176593746
CID 176593746
(7S)-3-[4-[(2S,5R)-5-hydroxy-5-methyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperidin-1-yl]-3-iodo-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 178106068
ethane;3-[1-[(1-methylpyrrolidin-2-yl)methyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 178107581
CID 172612775
CID 172612775
2'-amino-3-[9-(2-hydroxyethyl)-3-[1-(1-methylpyrrolidin-2-yl)ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178106128
CID 176593825
CID 176593825

Frequently Asked Questions

What is the IUPAC name of CID 178105416?
The IUPAC name of CID 178105416 (CID 178105416) is not available.
What is the SMILES notation for CID 178105416?
The canonical SMILES for CID 178105416 is CC.CCC[C@@H]([C@H](C)n1nc(C)c2c(SC)nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc21)N(C)C.
What is the InChIKey of CID 178105416?
The InChIKey is DSDUKXDRZXWSRB-HUQDUCBISA-N. The full InChI is InChI=1S/C29H42N6O3S.C2H6/c1-7-11-21(34(4)5)19(3)35-26-22(18(2)32-35)27(39-6)31-25(30-26)23-20-12-10-14-28(24(20)38-33-23)13-8-9-15-29(28)36-16-17-37-29;1-2/h19,21H,7-17H2,1-6H3;1-2H3/t19-,21-,28-;/m0./s1.
What are the key properties of CID 178105416?
CID 178105416 has a molecular weight of 584.83 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178105416 is sourced from PubChem (CID 178105416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).