butan-2-yl [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl carbonate

C24H35NO4 — CID 145474865

IUPACbutan-2-yl [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl carbonate
SMILESCCC(C)OC(=O)OCOc1ccc2c(c1)[C@]13CCCC[C@]1(C)[C@H](C2)N(C)CC3
InChIInChI=1S/C24H35NO4/c1-5-17(2)29-22(26)28-16-27-19-9-8-18-14-21-23(3)10-6-7-11-24(23,20(18)15-19)12-13-25(21)4/h8-9,15,17,21H,5-7,10-14,16H2,1-4H3/t17?,21-,23+,24+/m0/s1
InChIKeyOEEQHPMKRXYLJB-XMSGWFLFSA-N
MW401.55 g/mol
LogP5.05
Rot. Bonds5

About butan-2-yl [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl carbonate

butan-2-yl [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl carbonate (PubChem CID 145474865) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is butan-2-yl [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl carbonate.

Molecular Properties

Compound Namebutan-2-yl [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl carbonate
PubChem CID145474865
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Namebutan-2-yl [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl carbonate
SMILESCCC(C)OC(=O)OCOc1ccc2c(c1)[C@]13CCCC[C@]1(C)[C@H](C2)N(C)CC3
InChIInChI=1S/C24H35NO4/c1-5-17(2)29-22(26)28-16-27-19-9-8-18-14-21-23(3)10-6-7-11-24(23,20(18)15-19)12-13-25(21)4/h8-9,15,17,21H,5-7,10-14,16H2,1-4H3/t17?,21-,23+,24+/m0/s1
InChIKeyOEEQHPMKRXYLJB-XMSGWFLFSA-N
XLogP5.05
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze butan-2-yl [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl carbonate with MolForge

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Related Compounds

[(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl cyclopentanecarboxylate
CID 145474860
benzyl (1S,9R,10S)-4-(pentan-2-yloxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 25070712
(1R,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 24939833
[(1S,9R)-1-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate
CID 144540190
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 1-phenylpropan-2-yl carbonate
CID 42608601
benzyl (1R,9R,10R)-4-(propan-2-yloxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 67519177
[(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;formic acid
CID 25073229
benzyl (1S,9R,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 25072296
benzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 42608652
[(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2-hydroxybenzoic acid
CID 25074151
(1R,10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 134450516
[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate
CID 177367017

Frequently Asked Questions

What is the IUPAC name of butan-2-yl [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl carbonate?
The IUPAC name of butan-2-yl [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl carbonate (CID 145474865) is butan-2-yl [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl carbonate.
What is the SMILES notation for butan-2-yl [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl carbonate?
The canonical SMILES for butan-2-yl [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl carbonate is CCC(C)OC(=O)OCOc1ccc2c(c1)[C@]13CCCC[C@]1(C)[C@H](C2)N(C)CC3.
What is the InChIKey of butan-2-yl [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl carbonate?
The InChIKey is OEEQHPMKRXYLJB-XMSGWFLFSA-N. The full InChI is InChI=1S/C24H35NO4/c1-5-17(2)29-22(26)28-16-27-19-9-8-18-14-21-23(3)10-6-7-11-24(23,20(18)15-19)12-13-25(21)4/h8-9,15,17,21H,5-7,10-14,16H2,1-4H3/t17?,21-,23+,24+/m0/s1.
What are the key properties of butan-2-yl [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl carbonate?
butan-2-yl [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl carbonate has a molecular weight of 401.55 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl [(1R,9S,10S)-10,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl carbonate is sourced from PubChem (CID 145474865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).