tert-butyl 4-[17-(dibutylamino)-3,20-dioxa-5-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaen-4-yl]benzoate

C36H38N2O4 — CID 102409140

IUPACtert-butyl 4-[17-(dibutylamino)-3,20-dioxa-5-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaen-4-yl]benzoate
SMILESCCCCN(CCCC)c1ccc2c(c1)oc1c3oc(-c4ccc(C(=O)OC(C)(C)C)cc4)nc3c3ccccc3c21
InChIInChI=1S/C36H38N2O4/c1-6-8-20-38(21-9-7-2)25-18-19-28-29(22-25)40-32-30(28)26-12-10-11-13-27(26)31-33(32)41-34(37-31)23-14-16-24(17-15-23)35(39)42-36(3,4)5/h10-19,22H,6-9,20-21H2,1-5H3
InChIKeyRKNVKMHWUHVBQY-UHFFFAOYSA-N
MW562.71 g/mol
LogP9.91
Rot. Bonds9

About tert-butyl 4-[17-(dibutylamino)-3,20-dioxa-5-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaen-4-yl]benzoate

tert-butyl 4-[17-(dibutylamino)-3,20-dioxa-5-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaen-4-yl]benzoate (PubChem CID 102409140) has the molecular formula C36H38N2O4 and a molecular weight of 562.71 g/mol. Its IUPAC name is tert-butyl 4-[17-(dibutylamino)-3,20-dioxa-5-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaen-4-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[17-(dibutylamino)-3,20-dioxa-5-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaen-4-yl]benzoate
PubChem CID102409140
Molecular FormulaC36H38N2O4
Molecular Weight562.71 g/mol
Exact Mass562.28
IUPAC Nametert-butyl 4-[17-(dibutylamino)-3,20-dioxa-5-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaen-4-yl]benzoate
SMILESCCCCN(CCCC)c1ccc2c(c1)oc1c3oc(-c4ccc(C(=O)OC(C)(C)C)cc4)nc3c3ccccc3c21
InChIInChI=1S/C36H38N2O4/c1-6-8-20-38(21-9-7-2)25-18-19-28-29(22-25)40-32-30(28)26-12-10-11-13-27(26)31-33(32)41-34(37-31)23-14-16-24(17-15-23)35(39)42-36(3,4)5/h10-19,22H,6-9,20-21H2,1-5H3
InChIKeyRKNVKMHWUHVBQY-UHFFFAOYSA-N
XLogP9.91
TPSA68.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[17-(dibutylamino)-3,20-dioxa-5-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaen-4-yl]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[17-(dibutylamino)-3,20-dioxa-5-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaen-4-yl]benzoate?
The IUPAC name of tert-butyl 4-[17-(dibutylamino)-3,20-dioxa-5-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaen-4-yl]benzoate (CID 102409140) is tert-butyl 4-[17-(dibutylamino)-3,20-dioxa-5-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaen-4-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[17-(dibutylamino)-3,20-dioxa-5-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaen-4-yl]benzoate?
The canonical SMILES for tert-butyl 4-[17-(dibutylamino)-3,20-dioxa-5-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaen-4-yl]benzoate is CCCCN(CCCC)c1ccc2c(c1)oc1c3oc(-c4ccc(C(=O)OC(C)(C)C)cc4)nc3c3ccccc3c21.
What is the InChIKey of tert-butyl 4-[17-(dibutylamino)-3,20-dioxa-5-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaen-4-yl]benzoate?
The InChIKey is RKNVKMHWUHVBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O4/c1-6-8-20-38(21-9-7-2)25-18-19-28-29(22-25)40-32-30(28)26-12-10-11-13-27(26)31-33(32)41-34(37-31)23-14-16-24(17-15-23)35(39)42-36(3,4)5/h10-19,22H,6-9,20-21H2,1-5H3.
What are the key properties of tert-butyl 4-[17-(dibutylamino)-3,20-dioxa-5-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaen-4-yl]benzoate?
tert-butyl 4-[17-(dibutylamino)-3,20-dioxa-5-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaen-4-yl]benzoate has a molecular weight of 562.71 g/mol, XLogP of 9.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[17-(dibutylamino)-3,20-dioxa-5-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),4,7,9,11,14(19),15,17-nonaen-4-yl]benzoate is sourced from PubChem (CID 102409140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).