CID 176593858

C30H40N6O5 — CID 176593858

IUPAC—
SMILESC[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1ncn2[C@@H]1CCOC1)[C@@H]1CCCN1C
InChIInChI=1S/C30H40N6O5/c1-19(22-8-6-13-35(22)2)40-28-23-27(36(18-31-23)20-9-14-37-17-20)32-26(33-28)24-21-7-5-11-29(25(21)34-41-24)10-3-4-12-30(29)38-15-16-39-30/h18-20,22H,3-17H2,1-2H3/t19-,20+,22-,29-/m0/s1
InChIKeyBJMIGDQWXUFKFQ-KJIDJHTKSA-N
MW564.69 g/mol
LogP4.20
Rot. Bonds5

About CID 176593858

CID 176593858 (PubChem CID 176593858) has the molecular formula C30H40N6O5 and a molecular weight of 564.69 g/mol.

Molecular Properties

Compound NameCID 176593858
PubChem CID176593858
Molecular FormulaC30H40N6O5
Molecular Weight564.69 g/mol
Exact Mass564.31
IUPAC Name—
SMILESC[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1ncn2[C@@H]1CCOC1)[C@@H]1CCCN1C
InChIInChI=1S/C30H40N6O5/c1-19(22-8-6-13-35(22)2)40-28-23-27(36(18-31-23)20-9-14-37-17-20)32-26(33-28)24-21-7-5-11-29(25(21)34-41-24)10-3-4-12-30(29)38-15-16-39-30/h18-20,22H,3-17H2,1-2H3/t19-,20+,22-,29-/m0/s1
InChIKeyBJMIGDQWXUFKFQ-KJIDJHTKSA-N
XLogP4.20
TPSA109.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

CID 176593898
CID 176593898
(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 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
CID 172612642
CID 172612642
(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
(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-[6-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-9-[(3R,5S)-5-methyloxan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 176593764
CID 172612775
CID 172612775
CID 176593746
CID 176593746
(7S)-2'-amino-3-[4-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-7-[(3R)-oxolan-3-yl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 176593804
(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

Frequently Asked Questions

What is the IUPAC name of CID 176593858?
The IUPAC name of CID 176593858 (CID 176593858) is not available.
What is the SMILES notation for CID 176593858?
The canonical SMILES for CID 176593858 is C[C@H](Oc1nc(-c2onc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1ncn2[C@@H]1CCOC1)[C@@H]1CCCN1C.
What is the InChIKey of CID 176593858?
The InChIKey is BJMIGDQWXUFKFQ-KJIDJHTKSA-N. The full InChI is InChI=1S/C30H40N6O5/c1-19(22-8-6-13-35(22)2)40-28-23-27(36(18-31-23)20-9-14-37-17-20)32-26(33-28)24-21-7-5-11-29(25(21)34-41-24)10-3-4-12-30(29)38-15-16-39-30/h18-20,22H,3-17H2,1-2H3/t19-,20+,22-,29-/m0/s1.
What are the key properties of CID 176593858?
CID 176593858 has a molecular weight of 564.69 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176593858 is sourced from PubChem (CID 176593858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).