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

C32H39NO6 — CID 25073840

IUPACbenzyl (1S,9R,10S)-4-(cyclopentylmethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
SMILESO=C(OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](C2)N(C(=O)OCc1ccccc1)CC3)OCC1CCCC1
InChIInChI=1S/C32H39NO6/c34-30(36-20-23-8-2-1-3-9-23)33-17-16-32-15-7-6-12-27(32)29(33)18-25-13-14-26(19-28(25)32)38-22-39-31(35)37-21-24-10-4-5-11-24/h1-3,8-9,13-14,19,24,27,29H,4-7,10-12,15-18,20-22H2/t27-,29-,32+/m1/s1
InChIKeyIUUFGLKIALPYHI-JLDIWXBFSA-N
MW533.67 g/mol
LogP6.76
Rot. Bonds7

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

benzyl (1S,9R,10S)-4-(cyclopentylmethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate (PubChem CID 25073840) has the molecular formula C32H39NO6 and a molecular weight of 533.67 g/mol. Its IUPAC name is benzyl (1S,9R,10S)-4-(cyclopentylmethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,9R,10S)-4-(cyclopentylmethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
PubChem CID25073840
Molecular FormulaC32H39NO6
Molecular Weight533.67 g/mol
Exact Mass533.28
IUPAC Namebenzyl (1S,9R,10S)-4-(cyclopentylmethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
SMILESO=C(OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](C2)N(C(=O)OCc1ccccc1)CC3)OCC1CCCC1
InChIInChI=1S/C32H39NO6/c34-30(36-20-23-8-2-1-3-9-23)33-17-16-32-15-7-6-12-27(32)29(33)18-25-13-14-26(19-28(25)32)38-22-39-31(35)37-21-24-10-4-5-11-24/h1-3,8-9,13-14,19,24,27,29H,4-7,10-12,15-18,20-22H2/t27-,29-,32+/m1/s1
InChIKeyIUUFGLKIALPYHI-JLDIWXBFSA-N
XLogP6.76
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (1S,9R,10S)-4-(cyclopentylmethoxycarbonyloxymethoxy)-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 (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 (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 (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,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,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 42608652
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 (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,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-phenylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 67519176
benzyl (1S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 131700320
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
benzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 154308009

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,9R,10S)-4-(cyclopentylmethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The IUPAC name of 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) is benzyl (1S,9R,10S)-4-(cyclopentylmethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate.
What is the SMILES notation for benzyl (1S,9R,10S)-4-(cyclopentylmethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The canonical SMILES for benzyl (1S,9R,10S)-4-(cyclopentylmethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is O=C(OCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](C2)N(C(=O)OCc1ccccc1)CC3)OCC1CCCC1.
What is the InChIKey of benzyl (1S,9R,10S)-4-(cyclopentylmethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
The InChIKey is IUUFGLKIALPYHI-JLDIWXBFSA-N. The full InChI is InChI=1S/C32H39NO6/c34-30(36-20-23-8-2-1-3-9-23)33-17-16-32-15-7-6-12-27(32)29(33)18-25-13-14-26(19-28(25)32)38-22-39-31(35)37-21-24-10-4-5-11-24/h1-3,8-9,13-14,19,24,27,29H,4-7,10-12,15-18,20-22H2/t27-,29-,32+/m1/s1.
What are the key properties of benzyl (1S,9R,10S)-4-(cyclopentylmethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate?
benzyl (1S,9R,10S)-4-(cyclopentylmethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate has a molecular weight of 533.67 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,9R,10S)-4-(cyclopentylmethoxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate is sourced from PubChem (CID 25073840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).