CID 172612775

C28H40N6O4 — CID 172612775

IUPAC—
SMILES[H]/N=C(\C)c1c(N)nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)nc1O[C@@H](CC)[C@@H]1CCCN1C
InChIInChI=1S/C28H40N6O4/c1-4-20(19-10-8-14-34(19)3)37-26-21(17(2)29)24(30)31-25(32-26)22-18-9-7-12-27(23(18)33-38-22)11-5-6-13-28(27)35-15-16-36-28/h19-20,29H,4-16H2,1-3H3,(H2,30,31,32)/b29-17+/t19-,20-,27-/m0/s1
InChIKeyBJZZZNRUZZIJAH-ACMGXJGWSA-N
MW524.67 g/mol
LogP4.24
Rot. Bonds6

About CID 172612775

CID 172612775 (PubChem CID 172612775) has the molecular formula C28H40N6O4 and a molecular weight of 524.67 g/mol.

Molecular Properties

Compound NameCID 172612775
PubChem CID172612775
Molecular FormulaC28H40N6O4
Molecular Weight524.67 g/mol
Exact Mass524.31
IUPAC Name—
SMILES[H]/N=C(\C)c1c(N)nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)nc1O[C@@H](CC)[C@@H]1CCCN1C
InChIInChI=1S/C28H40N6O4/c1-4-20(19-10-8-14-34(19)3)37-26-21(17(2)29)24(30)31-25(32-26)22-18-9-7-12-27(23(18)33-38-22)11-5-6-13-28(27)35-15-16-36-28/h19-20,29H,4-16H2,1-3H3,(H2,30,31,32)/b29-17+/t19-,20-,27-/m0/s1
InChIKeyBJZZZNRUZZIJAH-ACMGXJGWSA-N
XLogP4.24
TPSA132.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 172612642
CID 176593917
CID 176593917
(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)-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 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
(7S)-2'-amino-3-[(9Z)-8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-(oxolan-3-ylmethylidene)purin-9-ium-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 172612394
CID 177118271
CID 177118271
CID 178106504
CID 178106504

Frequently Asked Questions

What is the IUPAC name of CID 172612775?
The IUPAC name of CID 172612775 (CID 172612775) is not available.
What is the SMILES notation for CID 172612775?
The canonical SMILES for CID 172612775 is [H]/N=C(\C)c1c(N)nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)nc1O[C@@H](CC)[C@@H]1CCCN1C.
What is the InChIKey of CID 172612775?
The InChIKey is BJZZZNRUZZIJAH-ACMGXJGWSA-N. The full InChI is InChI=1S/C28H40N6O4/c1-4-20(19-10-8-14-34(19)3)37-26-21(17(2)29)24(30)31-25(32-26)22-18-9-7-12-27(23(18)33-38-22)11-5-6-13-28(27)35-15-16-36-28/h19-20,29H,4-16H2,1-3H3,(H2,30,31,32)/b29-17+/t19-,20-,27-/m0/s1.
What are the key properties of CID 172612775?
CID 172612775 has a molecular weight of 524.67 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172612775 is sourced from PubChem (CID 172612775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).