tert-butyl 4-[4-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenyl]butanoate

C33H29NO4 — CID 71036502

IUPACtert-butyl 4-[4-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenyl]butanoate
SMILESCC(C)(C)OC(=O)CCCc1ccc(N2c3cccc4c3C3c5c(cccc5Oc5cccc2c53)O4)cc1
InChIInChI=1S/C33H29NO4/c1-33(2,3)38-28(35)15-4-8-20-16-18-21(19-17-20)34-22-9-5-11-24-29(22)32-30-23(34)10-6-12-25(30)37-27-14-7-13-26(36-24)31(27)32/h5-7,9-14,16-19,32H,4,8,15H2,1-3H3
InChIKeyWQLAJUAALJZLOP-UHFFFAOYSA-N
MW503.60 g/mol
LogP8.53
Rot. Bonds5

About tert-butyl 4-[4-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenyl]butanoate

tert-butyl 4-[4-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenyl]butanoate (PubChem CID 71036502) has the molecular formula C33H29NO4 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl 4-[4-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenyl]butanoate
PubChem CID71036502
Molecular FormulaC33H29NO4
Molecular Weight503.60 g/mol
Exact Mass503.21
IUPAC Nametert-butyl 4-[4-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenyl]butanoate
SMILESCC(C)(C)OC(=O)CCCc1ccc(N2c3cccc4c3C3c5c(cccc5Oc5cccc2c53)O4)cc1
InChIInChI=1S/C33H29NO4/c1-33(2,3)38-28(35)15-4-8-20-16-18-21(19-17-20)34-22-9-5-11-24-29(22)32-30-23(34)10-6-12-25(30)37-27-14-7-13-26(36-24)31(27)32/h5-7,9-14,16-19,32H,4,8,15H2,1-3H3
InChIKeyWQLAJUAALJZLOP-UHFFFAOYSA-N
XLogP8.53
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenyl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenyl]butanoate?
The IUPAC name of tert-butyl 4-[4-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenyl]butanoate (CID 71036502) is tert-butyl 4-[4-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenyl]butanoate.
What is the SMILES notation for tert-butyl 4-[4-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenyl]butanoate?
The canonical SMILES for tert-butyl 4-[4-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenyl]butanoate is CC(C)(C)OC(=O)CCCc1ccc(N2c3cccc4c3C3c5c(cccc5Oc5cccc2c53)O4)cc1.
What is the InChIKey of tert-butyl 4-[4-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenyl]butanoate?
The InChIKey is WQLAJUAALJZLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO4/c1-33(2,3)38-28(35)15-4-8-20-16-18-21(19-17-20)34-22-9-5-11-24-29(22)32-30-23(34)10-6-12-25(30)37-27-14-7-13-26(36-24)31(27)32/h5-7,9-14,16-19,32H,4,8,15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenyl]butanoate?
tert-butyl 4-[4-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenyl]butanoate has a molecular weight of 503.60 g/mol, XLogP of 8.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(8,14-dioxa-22-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-22-yl)phenyl]butanoate is sourced from PubChem (CID 71036502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).