CID 172612642

C33H44N6O6 — CID 172612642

IUPAC—
SMILESC[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1n(C)c(=O)n2[C@@H]1CC2CCC1O2)[C@@H]1CCCN1C
InChIInChI=1S/C33H44N6O6/c1-19(22-9-7-15-37(22)2)43-30-25-29(39(31(40)38(25)3)23-18-20-10-11-24(23)44-20)34-28(35-30)26-21-8-6-13-32(27(21)36-45-26)12-4-5-14-33(32)41-16-17-42-33/h19-20,22-24H,4-18H2,1-3H3/t19-,20?,22-,23+,24?,32-/m0/s1
InChIKeySNCVCXZYQSUGOU-HRYBUWPOSA-N
MW620.75 g/mol
LogP4.03
Rot. Bonds5

About CID 172612642

CID 172612642 (PubChem CID 172612642) has the molecular formula C33H44N6O6 and a molecular weight of 620.75 g/mol.

Molecular Properties

Compound NameCID 172612642
PubChem CID172612642
Molecular FormulaC33H44N6O6
Molecular Weight620.75 g/mol
Exact Mass620.33
IUPAC Name—
SMILESC[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1n(C)c(=O)n2[C@@H]1CC2CCC1O2)[C@@H]1CCCN1C
InChIInChI=1S/C33H44N6O6/c1-19(22-9-7-15-37(22)2)43-30-25-29(39(31(40)38(25)3)23-18-20-10-11-24(23)44-20)34-28(35-30)26-21-8-6-13-32(27(21)36-45-26)12-4-5-14-33(32)41-16-17-42-33/h19-20,22-24H,4-18H2,1-3H3/t19-,20?,22-,23+,24?,32-/m0/s1
InChIKeySNCVCXZYQSUGOU-HRYBUWPOSA-N
XLogP4.03
TPSA118.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

CID 176593898
CID 176593898
(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 176593858
CID 176593858
(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
(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
CID 172612775
CID 172612775
(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
CID 176593746
CID 176593746
(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
(6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 176593845

Frequently Asked Questions

What is the IUPAC name of CID 172612642?
The IUPAC name of CID 172612642 (CID 172612642) is not available.
What is the SMILES notation for CID 172612642?
The canonical SMILES for CID 172612642 is C[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1n(C)c(=O)n2[C@@H]1CC2CCC1O2)[C@@H]1CCCN1C.
What is the InChIKey of CID 172612642?
The InChIKey is SNCVCXZYQSUGOU-HRYBUWPOSA-N. The full InChI is InChI=1S/C33H44N6O6/c1-19(22-9-7-15-37(22)2)43-30-25-29(39(31(40)38(25)3)23-18-20-10-11-24(23)44-20)34-28(35-30)26-21-8-6-13-32(27(21)36-45-26)12-4-5-14-33(32)41-16-17-42-33/h19-20,22-24H,4-18H2,1-3H3/t19-,20?,22-,23+,24?,32-/m0/s1.
What are the key properties of CID 172612642?
CID 172612642 has a molecular weight of 620.75 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172612642 is sourced from PubChem (CID 172612642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).