benzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

C30H37NO5 — CID 42608652

IUPACbenzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
SMILESCCC(C)C(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@H](C2)N(C(=O)OCc1ccccc1)CC3
InChIInChI=1S/C30H37NO5/c1-3-21(2)28(32)36-20-35-24-13-12-23-17-27-25-11-7-8-14-30(25,26(23)18-24)15-16-31(27)29(33)34-19-22-9-5-4-6-10-22/h4-6,9-10,12-13,18,21,25,27H,3,7-8,11,14-17,19-20H2,1-2H3/t21?,25-,27+,30-/m1/s1
InChIKeyGLESCVOTWBAPAZ-VDMDEMIVSA-N
MW491.63 g/mol
LogP6.01
Rot. Bonds7

About benzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

benzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (PubChem CID 42608652) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is benzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
PubChem CID42608652
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Namebenzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
SMILESCCC(C)C(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@H](C2)N(C(=O)OCc1ccccc1)CC3
InChIInChI=1S/C30H37NO5/c1-3-21(2)28(32)36-20-35-24-13-12-23-17-27-25-11-7-8-14-30(25,26(23)18-24)15-16-31(27)29(33)34-19-22-9-5-4-6-10-22/h4-6,9-10,12-13,18,21,25,27H,3,7-8,11,14-17,19-20H2,1-2H3/t21?,25-,27+,30-/m1/s1
InChIKeyGLESCVOTWBAPAZ-VDMDEMIVSA-N
XLogP6.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.01
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 benzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate with MolForge

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Related Compounds

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-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 42608634
benzyl (1R,9R,10R)-4-(2-methylpropanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 67519206
benzyl (1R,9R,10R)-4-(2-phenylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 67519176
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
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
benzyl (1R,9R,10R)-4-(2-phenylethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 67519194
benzyl (1S,9R,10S)-4-(cyclopentylmethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 25073840
benzyl (1S,9S,10S)-4-(adamantane-1-carbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 59315842
benzyl (1S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 131700320
ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 44537524
benzyl (9R,10S)-4-pyridin-4-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 44826095

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The IUPAC name of 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) is benzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.
What is the SMILES notation for benzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The canonical SMILES for benzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is CCC(C)C(=O)OCOc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@H](C2)N(C(=O)OCc1ccccc1)CC3.
What is the InChIKey of benzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The InChIKey is GLESCVOTWBAPAZ-VDMDEMIVSA-N. The full InChI is InChI=1S/C30H37NO5/c1-3-21(2)28(32)36-20-35-24-13-12-23-17-27-25-11-7-8-14-30(25,26(23)18-24)15-16-31(27)29(33)34-19-22-9-5-4-6-10-22/h4-6,9-10,12-13,18,21,25,27H,3,7-8,11,14-17,19-20H2,1-2H3/t21?,25-,27+,30-/m1/s1.
What are the key properties of benzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
benzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate has a molecular weight of 491.63 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is sourced from PubChem (CID 42608652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).