2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one

C33H44N6O6 — CID 172612587

IUPAC2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one
SMILESC=C[C@H](Oc1nc(C(=O)C2=C(N)[C@]3(CCCCC34OCCO4)CCC2)nc2c1n(C)c(=O)n2C12COC(C1)C2)[C@@H]1CCCN1C
InChIInChI=1S/C33H44N6O6/c1-4-23(22-10-8-14-37(22)2)45-29-24-28(39(30(41)38(24)3)31-17-20(18-31)42-19-31)35-27(36-29)25(40)21-9-7-12-32(26(21)34)11-5-6-13-33(32)43-15-16-44-33/h4,20,22-23H,1,5-19,34H2,2-3H3/t20?,22-,23-,31?,32-/m0/s1
InChIKeyLCEXCNXFRPLSLL-FRAAOAPASA-N
MW620.75 g/mol
LogP2.93
Rot. Bonds7

About 2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one

2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one (PubChem CID 172612587) has the molecular formula C33H44N6O6 and a molecular weight of 620.75 g/mol. Its IUPAC name is 2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one.

Molecular Properties

Compound Name2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one
PubChem CID172612587
Molecular FormulaC33H44N6O6
Molecular Weight620.75 g/mol
Exact Mass620.33
IUPAC Name2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one
SMILESC=C[C@H](Oc1nc(C(=O)C2=C(N)[C@]3(CCCCC34OCCO4)CCC2)nc2c1n(C)c(=O)n2C12COC(C1)C2)[C@@H]1CCCN1C
InChIInChI=1S/C33H44N6O6/c1-4-23(22-10-8-14-37(22)2)45-29-24-28(39(30(41)38(24)3)31-17-20(18-31)42-19-31)35-27(36-29)25(40)21-9-7-12-32(26(21)34)11-5-6-13-33(32)43-15-16-44-33/h4,20,22-23H,1,5-19,34H2,2-3H3/t20?,22-,23-,31?,32-/m0/s1
InChIKeyLCEXCNXFRPLSLL-FRAAOAPASA-N
XLogP2.93
TPSA135.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one with MolForge

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Related Compounds

(4S)-2,2'-diamino-1'-[5-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-oxo-8-[(3R)-oxolan-3-yl]-7H-pteridine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile
CID 172612595
CID 172612642
CID 172612642
(4Z,6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]spiro[5,6-dihydropyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 172612529
CID 176593898
CID 176593898
(4S)-2,2'-diamino-1'-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile
CID 168910456
(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
(6S)-8-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 168850676
CID 176593917
CID 176593917
(4S)-2-amino-4-[5-[7-methyl-6-[(1-methylpyrrolidin-2-yl)methoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)-8-oxopurin-2-yl]-4-propyl-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 172612827
(7S)-3-[4-chloro-5-methoxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168909687
(6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 168850551
(4S)-2'-amino-1'-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]pyrimidine-2-carbonyl]-2-methylspiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile
CID 168909602

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one?
The IUPAC name of 2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one (CID 172612587) is 2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one.
What is the SMILES notation for 2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one?
The canonical SMILES for 2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one is C=C[C@H](Oc1nc(C(=O)C2=C(N)[C@]3(CCCCC34OCCO4)CCC2)nc2c1n(C)c(=O)n2C12COC(C1)C2)[C@@H]1CCCN1C.
What is the InChIKey of 2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one?
The InChIKey is LCEXCNXFRPLSLL-FRAAOAPASA-N. The full InChI is InChI=1S/C33H44N6O6/c1-4-23(22-10-8-14-37(22)2)45-29-24-28(39(30(41)38(24)3)31-17-20(18-31)42-19-31)35-27(36-29)25(40)21-9-7-12-32(26(21)34)11-5-6-13-33(32)43-15-16-44-33/h4,20,22-23H,1,5-19,34H2,2-3H3/t20?,22-,23-,31?,32-/m0/s1.
What are the key properties of 2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one?
2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one has a molecular weight of 620.75 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one is sourced from PubChem (CID 172612587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).