2-(4,6,19-trimethyl-13-phenyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2(7),3,5,8(25),9,11(24)-hexaen-3-yl)acetic acid

C32H38N2O4 — CID 134360620

IUPAC2-(4,6,19-trimethyl-13-phenyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2(7),3,5,8(25),9,11(24)-hexaen-3-yl)acetic acid
SMILESCc1nc(C)c2c(c1CC(=O)O)N1CCC(C)(CC1)OCCCCC(c1ccccc1)Oc1ccc-2cc1
InChIInChI=1S/C32H38N2O4/c1-22-27(21-29(35)36)31-30(23(2)33-22)25-12-14-26(15-13-25)38-28(24-9-5-4-6-10-24)11-7-8-20-37-32(3)16-18-34(31)19-17-32/h4-6,9-10,12-15,28H,7-8,11,16-21H2,1-3H3,(H,35,36)
InChIKeyYRWPMLCMTPNONB-UHFFFAOYSA-N
MW514.67 g/mol
LogP6.67
Rot. Bonds3

About 2-(4,6,19-trimethyl-13-phenyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2(7),3,5,8(25),9,11(24)-hexaen-3-yl)acetic acid

2-(4,6,19-trimethyl-13-phenyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2(7),3,5,8(25),9,11(24)-hexaen-3-yl)acetic acid (PubChem CID 134360620) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-(4,6,19-trimethyl-13-phenyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2(7),3,5,8(25),9,11(24)-hexaen-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4,6,19-trimethyl-13-phenyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2(7),3,5,8(25),9,11(24)-hexaen-3-yl)acetic acid
PubChem CID134360620
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC Name2-(4,6,19-trimethyl-13-phenyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2(7),3,5,8(25),9,11(24)-hexaen-3-yl)acetic acid
SMILESCc1nc(C)c2c(c1CC(=O)O)N1CCC(C)(CC1)OCCCCC(c1ccccc1)Oc1ccc-2cc1
InChIInChI=1S/C32H38N2O4/c1-22-27(21-29(35)36)31-30(23(2)33-22)25-12-14-26(15-13-25)38-28(24-9-5-4-6-10-24)11-7-8-20-37-32(3)16-18-34(31)19-17-32/h4-6,9-10,12-15,28H,7-8,11,16-21H2,1-3H3,(H,35,36)
InChIKeyYRWPMLCMTPNONB-UHFFFAOYSA-N
XLogP6.67
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4,6,19-trimethyl-13-phenyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2(7),3,5,8(25),9,11(24)-hexaen-3-yl)acetic acid with MolForge

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Related Compounds

(2S)-2-[13-(4-chlorophenyl)-4,6,19-trimethyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2,4,6,8(25),9,11(24)-hexaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118334218
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-pyridinyl]acetic acid
CID 145227275
2-[5-[4-(cyclopropylsulfamoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid
CID 135140987
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(2-pyridin-2-ylethoxy)phenyl]-3-pyridinyl]acetic acid
CID 138497862
2-[5-[4-(N-aminocarbamohydrazonoyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid
CID 145227427
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-[2-(2,3,5,6-tetrafluorophenyl)ethoxy]phenyl]-3-pyridinyl]acetic acid
CID 138497875
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid
CID 135211901
ethyl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(phenylmethoxycarbonylamino)phenyl]-3-pyridinyl]acetate
CID 135141178
2-[4-(8-azaspiro[4.5]decan-8-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid
CID 126590251
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-fluoro-4-morpholin-4-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
CID 142399034
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142399072
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[(2-ethoxy-4,6-difluorophenyl)methylcarbamoyl]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 145227456

Frequently Asked Questions

What is the IUPAC name of 2-(4,6,19-trimethyl-13-phenyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2(7),3,5,8(25),9,11(24)-hexaen-3-yl)acetic acid?
The IUPAC name of 2-(4,6,19-trimethyl-13-phenyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2(7),3,5,8(25),9,11(24)-hexaen-3-yl)acetic acid (CID 134360620) is 2-(4,6,19-trimethyl-13-phenyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2(7),3,5,8(25),9,11(24)-hexaen-3-yl)acetic acid.
What is the SMILES notation for 2-(4,6,19-trimethyl-13-phenyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2(7),3,5,8(25),9,11(24)-hexaen-3-yl)acetic acid?
The canonical SMILES for 2-(4,6,19-trimethyl-13-phenyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2(7),3,5,8(25),9,11(24)-hexaen-3-yl)acetic acid is Cc1nc(C)c2c(c1CC(=O)O)N1CCC(C)(CC1)OCCCCC(c1ccccc1)Oc1ccc-2cc1.
What is the InChIKey of 2-(4,6,19-trimethyl-13-phenyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2(7),3,5,8(25),9,11(24)-hexaen-3-yl)acetic acid?
The InChIKey is YRWPMLCMTPNONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-22-27(21-29(35)36)31-30(23(2)33-22)25-12-14-26(15-13-25)38-28(24-9-5-4-6-10-24)11-7-8-20-37-32(3)16-18-34(31)19-17-32/h4-6,9-10,12-15,28H,7-8,11,16-21H2,1-3H3,(H,35,36).
What are the key properties of 2-(4,6,19-trimethyl-13-phenyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2(7),3,5,8(25),9,11(24)-hexaen-3-yl)acetic acid?
2-(4,6,19-trimethyl-13-phenyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2(7),3,5,8(25),9,11(24)-hexaen-3-yl)acetic acid has a molecular weight of 514.67 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6,19-trimethyl-13-phenyl-12,18-dioxa-1,5-diazatetracyclo[17.2.2.28,11.02,7]pentacosa-2(7),3,5,8(25),9,11(24)-hexaen-3-yl)acetic acid is sourced from PubChem (CID 134360620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).