CID 176593898

C32H44N6O6 — CID 176593898

IUPAC—
SMILESC[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1n(C)c(=O)n2[C@@H]1CCCOC1)[C@@H]1CCCN1C
InChIInChI=1S/C32H44N6O6/c1-20(23-11-7-15-36(23)2)43-29-24-28(38(30(39)37(24)3)21-9-8-16-40-19-21)33-27(34-29)25-22-10-6-13-31(26(22)35-44-25)12-4-5-14-32(31)41-17-18-42-32/h20-21,23H,4-19H2,1-3H3/t20-,21+,23-,31-/m0/s1
InChIKeyYJKOHXWDVJNCQX-LIKUKZONSA-N
MW608.74 g/mol
LogP3.89
Rot. Bonds5

About CID 176593898

CID 176593898 (PubChem CID 176593898) has the molecular formula C32H44N6O6 and a molecular weight of 608.74 g/mol.

Molecular Properties

Compound NameCID 176593898
PubChem CID176593898
Molecular FormulaC32H44N6O6
Molecular Weight608.74 g/mol
Exact Mass608.33
IUPAC Name—
SMILESC[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1n(C)c(=O)n2[C@@H]1CCCOC1)[C@@H]1CCCN1C
InChIInChI=1S/C32H44N6O6/c1-20(23-11-7-15-36(23)2)43-29-24-28(38(30(39)37(24)3)21-9-8-16-40-19-21)33-27(34-29)25-22-10-6-13-31(26(22)35-44-25)12-4-5-14-32(31)41-17-18-42-32/h20-21,23H,4-19H2,1-3H3/t20-,21+,23-,31-/m0/s1
InChIKeyYJKOHXWDVJNCQX-LIKUKZONSA-N
XLogP3.89
TPSA118.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

(7S)-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3S)-oxan-3-yl]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 176593990
CID 176593917
CID 176593917
CID 172612642
CID 172612642
CID 176593858
CID 176593858
(7S)-3-[7-ethyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxo-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 176593820
(7S)-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,2'-cyclohexane]-1'-one
CID 176593947
(7S)-2'-amino-3-[7-methyl-9-[(3R,5S)-5-methyloxolan-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 175663979
CID 176593746
CID 176593746
(7S)-2'-amino-3-[7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-(oxetan-3-yl)-8-oxopurin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 172612802
(7S)-2'-amino-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 175663971
CID 172612775
CID 172612775
2-chloro-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-ynoxy]-9-[(3S)-oxolan-3-yl]purin-8-one
CID 172612686

Frequently Asked Questions

What is the IUPAC name of CID 176593898?
The IUPAC name of CID 176593898 (CID 176593898) is not available.
What is the SMILES notation for CID 176593898?
The canonical SMILES for CID 176593898 is C[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1n(C)c(=O)n2[C@@H]1CCCOC1)[C@@H]1CCCN1C.
What is the InChIKey of CID 176593898?
The InChIKey is YJKOHXWDVJNCQX-LIKUKZONSA-N. The full InChI is InChI=1S/C32H44N6O6/c1-20(23-11-7-15-36(23)2)43-29-24-28(38(30(39)37(24)3)21-9-8-16-40-19-21)33-27(34-29)25-22-10-6-13-31(26(22)35-44-25)12-4-5-14-32(31)41-17-18-42-32/h20-21,23H,4-19H2,1-3H3/t20-,21+,23-,31-/m0/s1.
What are the key properties of CID 176593898?
CID 176593898 has a molecular weight of 608.74 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176593898 is sourced from PubChem (CID 176593898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).