cis-bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (1S,2R)-cyclopropane-1,2-dicarboxylate

C47H60N2O4 — CID 11388486

IUPACcis-bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (1S,2R)-cyclopropane-1,2-dicarboxylate
SMILESO=C(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)[C@H]1C[C@H]1C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C47H60N2O4/c50-44(52-34-15-13-32-23-42-38-11-1-3-17-46(38,40(32)25-34)19-21-48(42)28-30-7-5-8-30)36-27-37(36)45(51)53-35-16-14-33-24-43-39-12-2-4-18-47(39,41(33)26-35)20-22-49(43)29-31-9-6-10-31/h13-16,25-26,30-31,36-39,42-43H,1-12,17-24,27-29H2/t36-,37+,38-,39-,42+,43+,46+,47+/m0/s1
InChIKeyHFWQBUNFQOLPEO-JBILHQSLSA-N
MW717.01 g/mol
LogP8.55
Rot. Bonds8

About cis-bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (1S,2R)-cyclopropane-1,2-dicarboxylate

cis-bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (1S,2R)-cyclopropane-1,2-dicarboxylate (PubChem CID 11388486) has the molecular formula C47H60N2O4 and a molecular weight of 717.01 g/mol. Its IUPAC name is cis-bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (1S,2R)-cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Namecis-bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (1S,2R)-cyclopropane-1,2-dicarboxylate
PubChem CID11388486
Molecular FormulaC47H60N2O4
Molecular Weight717.01 g/mol
Exact Mass716.46
IUPAC Namecis-bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (1S,2R)-cyclopropane-1,2-dicarboxylate
SMILESO=C(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)[C@H]1C[C@H]1C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIInChI=1S/C47H60N2O4/c50-44(52-34-15-13-32-23-42-38-11-1-3-17-46(38,40(32)25-34)19-21-48(42)28-30-7-5-8-30)36-27-37(36)45(51)53-35-16-14-33-24-43-39-12-2-4-18-47(39,41(33)26-35)20-22-49(43)29-31-9-6-10-31/h13-16,25-26,30-31,36-39,42-43H,1-12,17-24,27-29H2/t36-,37+,38-,39-,42+,43+,46+,47+/m0/s1
InChIKeyHFWQBUNFQOLPEO-JBILHQSLSA-N
XLogP8.55
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.01
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze cis-bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (1S,2R)-cyclopropane-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (1S,2R)-cyclopropane-1,2-dicarboxylate?
The IUPAC name of cis-bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (1S,2R)-cyclopropane-1,2-dicarboxylate (CID 11388486) is cis-bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (1S,2R)-cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for cis-bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (1S,2R)-cyclopropane-1,2-dicarboxylate?
The canonical SMILES for cis-bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (1S,2R)-cyclopropane-1,2-dicarboxylate is O=C(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)[C@H]1C[C@H]1C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3.
What is the InChIKey of cis-bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (1S,2R)-cyclopropane-1,2-dicarboxylate?
The InChIKey is HFWQBUNFQOLPEO-JBILHQSLSA-N. The full InChI is InChI=1S/C47H60N2O4/c50-44(52-34-15-13-32-23-42-38-11-1-3-17-46(38,40(32)25-34)19-21-48(42)28-30-7-5-8-30)36-27-37(36)45(51)53-35-16-14-33-24-43-39-12-2-4-18-47(39,41(33)26-35)20-22-49(43)29-31-9-6-10-31/h13-16,25-26,30-31,36-39,42-43H,1-12,17-24,27-29H2/t36-,37+,38-,39-,42+,43+,46+,47+/m0/s1.
What are the key properties of cis-bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (1S,2R)-cyclopropane-1,2-dicarboxylate?
cis-bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (1S,2R)-cyclopropane-1,2-dicarboxylate has a molecular weight of 717.01 g/mol, XLogP of 8.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-bis[(1R,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (1S,2R)-cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 11388486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).