(6R)-1-[hydroxy(phenylmethoxy)methyl]-6-[[7-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1,4-diazepan-5-one

C29H33N9O5S — CID 156637262

IUPAC(6R)-1-[hydroxy(phenylmethoxy)methyl]-6-[[7-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1,4-diazepan-5-one
SMILESCC(C)n1cc(-c2nc3c4cccc(S(C)(=O)=O)c4nc(N[C@@H]4CN(C(O)OCc5ccccc5)CCNC4=O)n3n2)cn1
InChIInChI=1S/C29H33N9O5S/c1-18(2)37-15-20(14-31-37)25-34-26-21-10-7-11-23(44(3,41)42)24(21)33-28(38(26)35-25)32-22-16-36(13-12-30-27(22)39)29(40)43-17-19-8-5-4-6-9-19/h4-11,14-15,18,22,29,40H,12-13,16-17H2,1-3H3,(H,30,39)(H,32,33)/t22-,29?/m1/s1
InChIKeyXWWSHWPEVMMBHF-DMDVIOLWSA-N
MW619.71 g/mol
LogP1.83
Rot. Bonds9

About (6R)-1-[hydroxy(phenylmethoxy)methyl]-6-[[7-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1,4-diazepan-5-one

(6R)-1-[hydroxy(phenylmethoxy)methyl]-6-[[7-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1,4-diazepan-5-one (PubChem CID 156637262) has the molecular formula C29H33N9O5S and a molecular weight of 619.71 g/mol. Its IUPAC name is (6R)-1-[hydroxy(phenylmethoxy)methyl]-6-[[7-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-[hydroxy(phenylmethoxy)methyl]-6-[[7-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1,4-diazepan-5-one
PubChem CID156637262
Molecular FormulaC29H33N9O5S
Molecular Weight619.71 g/mol
Exact Mass619.23
IUPAC Name(6R)-1-[hydroxy(phenylmethoxy)methyl]-6-[[7-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1,4-diazepan-5-one
SMILESCC(C)n1cc(-c2nc3c4cccc(S(C)(=O)=O)c4nc(N[C@@H]4CN(C(O)OCc5ccccc5)CCNC4=O)n3n2)cn1
InChIInChI=1S/C29H33N9O5S/c1-18(2)37-15-20(14-31-37)25-34-26-21-10-7-11-23(44(3,41)42)24(21)33-28(38(26)35-25)32-22-16-36(13-12-30-27(22)39)29(40)43-17-19-8-5-4-6-9-19/h4-11,14-15,18,22,29,40H,12-13,16-17H2,1-3H3,(H,30,39)(H,32,33)/t22-,29?/m1/s1
InChIKeyXWWSHWPEVMMBHF-DMDVIOLWSA-N
XLogP1.83
TPSA168.87 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.71
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[hydroxy(phenylmethoxy)methyl]-6-[[7-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1,4-diazepan-5-one?
The IUPAC name of (6R)-1-[hydroxy(phenylmethoxy)methyl]-6-[[7-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1,4-diazepan-5-one (CID 156637262) is (6R)-1-[hydroxy(phenylmethoxy)methyl]-6-[[7-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-[hydroxy(phenylmethoxy)methyl]-6-[[7-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-[hydroxy(phenylmethoxy)methyl]-6-[[7-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1,4-diazepan-5-one is CC(C)n1cc(-c2nc3c4cccc(S(C)(=O)=O)c4nc(N[C@@H]4CN(C(O)OCc5ccccc5)CCNC4=O)n3n2)cn1.
What is the InChIKey of (6R)-1-[hydroxy(phenylmethoxy)methyl]-6-[[7-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1,4-diazepan-5-one?
The InChIKey is XWWSHWPEVMMBHF-DMDVIOLWSA-N. The full InChI is InChI=1S/C29H33N9O5S/c1-18(2)37-15-20(14-31-37)25-34-26-21-10-7-11-23(44(3,41)42)24(21)33-28(38(26)35-25)32-22-16-36(13-12-30-27(22)39)29(40)43-17-19-8-5-4-6-9-19/h4-11,14-15,18,22,29,40H,12-13,16-17H2,1-3H3,(H,30,39)(H,32,33)/t22-,29?/m1/s1.
What are the key properties of (6R)-1-[hydroxy(phenylmethoxy)methyl]-6-[[7-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1,4-diazepan-5-one?
(6R)-1-[hydroxy(phenylmethoxy)methyl]-6-[[7-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1,4-diazepan-5-one has a molecular weight of 619.71 g/mol, XLogP of 1.83, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[hydroxy(phenylmethoxy)methyl]-6-[[7-methylsulfonyl-2-(1-propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-1,4-diazepan-5-one is sourced from PubChem (CID 156637262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).