4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid

C32H32N2O3 — CID 10028621

IUPAC4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)OCc1c(-c2ccc(C(=O)O)cc2)cn(Cc2cccnc2)c1-3
InChIInChI=1S/C32H32N2O3/c1-31(2)11-12-32(3,4)27-15-28-23(14-26(27)31)29-25(19-37-28)24(21-7-9-22(10-8-21)30(35)36)18-34(29)17-20-6-5-13-33-16-20/h5-10,13-16,18H,11-12,17,19H2,1-4H3,(H,35,36)
InChIKeyBNHNWQHFAYFBCJ-UHFFFAOYSA-N
MW492.62 g/mol
LogP7.20
Rot. Bonds4

About 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid

4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid (PubChem CID 10028621) has the molecular formula C32H32N2O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid.

Molecular Properties

Compound Name4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid
PubChem CID10028621
Molecular FormulaC32H32N2O3
Molecular Weight492.62 g/mol
Exact Mass492.24
IUPAC Name4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)OCc1c(-c2ccc(C(=O)O)cc2)cn(Cc2cccnc2)c1-3
InChIInChI=1S/C32H32N2O3/c1-31(2)11-12-32(3,4)27-15-28-23(14-26(27)31)29-25(19-37-28)24(21-7-9-22(10-8-21)30(35)36)18-34(29)17-20-6-5-13-33-16-20/h5-10,13-16,18H,11-12,17,19H2,1-4H3,(H,35,36)
InChIKeyBNHNWQHFAYFBCJ-UHFFFAOYSA-N
XLogP7.20
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid?
The IUPAC name of 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid (CID 10028621) is 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid.
What is the SMILES notation for 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid?
The canonical SMILES for 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid is CC1(C)CCC(C)(C)c2cc3c(cc21)OCc1c(-c2ccc(C(=O)O)cc2)cn(Cc2cccnc2)c1-3.
What is the InChIKey of 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid?
The InChIKey is BNHNWQHFAYFBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O3/c1-31(2)11-12-32(3,4)27-15-28-23(14-26(27)31)29-25(19-37-28)24(21-7-9-22(10-8-21)30(35)36)18-34(29)17-20-6-5-13-33-16-20/h5-10,13-16,18H,11-12,17,19H2,1-4H3,(H,35,36).
What are the key properties of 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid?
4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid has a molecular weight of 492.62 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid is sourced from PubChem (CID 10028621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).