(6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one

C30H42N4O6 — CID 168910712

IUPAC(6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
SMILESCN1CCC[C@H]1COc1cc(N2CCOC3(CC3)C2)nc(C(=O)[C@@H]2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1
InChIInChI=1S/C30H42N4O6/c1-33-13-5-6-21(33)19-37-24-18-23(34-14-15-38-28(20-34)11-12-28)31-27(32-24)25(35)22-7-4-9-29(26(22)36)8-2-3-10-30(29)39-16-17-40-30/h18,21-22H,2-17,19-20H2,1H3/t21-,22-,29-/m0/s1
InChIKeyLLESNEHCBJHFSO-SYZUXVNWSA-N
MW554.69 g/mol
LogP3.17
Rot. Bonds6

About (6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one

(6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one (PubChem CID 168910712) has the molecular formula C30H42N4O6 and a molecular weight of 554.69 g/mol. Its IUPAC name is (6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one.

Molecular Properties

Compound Name(6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
PubChem CID168910712
Molecular FormulaC30H42N4O6
Molecular Weight554.69 g/mol
Exact Mass554.31
IUPAC Name(6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
SMILESCN1CCC[C@H]1COc1cc(N2CCOC3(CC3)C2)nc(C(=O)[C@@H]2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1
InChIInChI=1S/C30H42N4O6/c1-33-13-5-6-21(33)19-37-24-18-23(34-14-15-38-28(20-34)11-12-28)31-27(32-24)25(35)22-7-4-9-29(26(22)36)8-2-3-10-30(29)39-16-17-40-30/h18,21-22H,2-17,19-20H2,1H3/t21-,22-,29-/m0/s1
InChIKeyLLESNEHCBJHFSO-SYZUXVNWSA-N
XLogP3.17
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one with MolForge

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Related Compounds

tert-butyl 3-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]pyrrolidine-1-carboxylate
CID 168910953
(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
(6S)-8-[4-chloro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 168850900
tert-butyl 4-[6-chloro-2-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecane-8-carbonyl]pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
CID 168909567
tert-butyl (2S)-2-[(1S)-1-[2-[(E)-N-hydroxy-C-[(6S)-7-oxo-1,4-dioxadispiro[4.0.56.45]pentadecan-8-yl]carbonimidoyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyprop-2-ynyl]pyrrolidine-1-carboxylate
CID 168910470
(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
4-chloro-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carboxylic acid
CID 168910704
methyl 4-chloro-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidine-2-carboxylate
CID 178104654
(4S)-4-[(Z)-1-amino-2-[4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carbonyl]pent-1-enyl]-2-phosphanyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 168911049
tert-butyl 2,2-dimethyl-4-[6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 170029259
methyl 4-(furan-3-yl)-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-2-carboxylate
CID 168910640
(3'Z,4S)-2-amino-3'-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile
CID 168910688

Frequently Asked Questions

What is the IUPAC name of (6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
The IUPAC name of (6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one (CID 168910712) is (6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one.
What is the SMILES notation for (6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
The canonical SMILES for (6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one is CN1CCC[C@H]1COc1cc(N2CCOC3(CC3)C2)nc(C(=O)[C@@H]2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1.
What is the InChIKey of (6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
The InChIKey is LLESNEHCBJHFSO-SYZUXVNWSA-N. The full InChI is InChI=1S/C30H42N4O6/c1-33-13-5-6-21(33)19-37-24-18-23(34-14-15-38-28(20-34)11-12-28)31-27(32-24)25(35)22-7-4-9-29(26(22)36)8-2-3-10-30(29)39-16-17-40-30/h18,21-22H,2-17,19-20H2,1H3/t21-,22-,29-/m0/s1.
What are the key properties of (6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
(6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one has a molecular weight of 554.69 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-8-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one is sourced from PubChem (CID 168910712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).