2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene

C34H32N12O2 — CID 46177394

IUPAC2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
SMILESCOc1ccc(CN2c3cc(ncn3)N(C)c3cc(ncn3)N(C)c3cc(ncn3)N(Cc3ccc(OC)cc3)c3cc2ncn3)cc1
InChIInChI=1S/C34H32N12O2/c1-43-27-13-28(36-19-35-27)44(2)30-15-32(40-21-38-30)46(18-24-7-11-26(48-4)12-8-24)34-16-33(41-22-42-34)45(31-14-29(43)37-20-39-31)17-23-5-9-25(47-3)10-6-23/h5-16,19-22H,17-18H2,1-4H3
InChIKeyYXNBQVOZWGJCHY-UHFFFAOYSA-N
MW640.71 g/mol
LogP5.39
Rot. Bonds6

About 2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene

2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene (PubChem CID 46177394) has the molecular formula C34H32N12O2 and a molecular weight of 640.71 g/mol. Its IUPAC name is 2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene.

Molecular Properties

Compound Name2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
PubChem CID46177394
Molecular FormulaC34H32N12O2
Molecular Weight640.71 g/mol
Exact Mass640.28
IUPAC Name2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
SMILESCOc1ccc(CN2c3cc(ncn3)N(C)c3cc(ncn3)N(C)c3cc(ncn3)N(Cc3ccc(OC)cc3)c3cc2ncn3)cc1
InChIInChI=1S/C34H32N12O2/c1-43-27-13-28(36-19-35-27)44(2)30-15-32(40-21-38-30)46(18-24-7-11-26(48-4)12-8-24)34-16-33(41-22-42-34)45(31-14-29(43)37-20-39-31)17-23-5-9-25(47-3)10-6-23/h5-16,19-22H,17-18H2,1-4H3
InChIKeyYXNBQVOZWGJCHY-UHFFFAOYSA-N
XLogP5.39
TPSA134.54 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene with MolForge

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Related Compounds

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CID 178042811
4-methoxy-6-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidine
CID 155800641
1-[(4-methoxyphenyl)methyl]-4-(6-methoxypyrimidin-4-yl)piperazin-2-one
CID 39834353
2-[(4-methoxyphenyl)methyl]-5-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 23939601
5-[(4-methoxyphenyl)methoxy]-1-methylpyrazole
CID 141381468
lithium 1-[(4-methoxyphenyl)methyl]-4H-pyrazol-4-ide
CID 23691147
11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one
CID 168957475
7-chloro-3-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidine
CID 11558158
trichloro-(4-methoxyphenyl)silane
CID 13219757
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261
2-[(4-methoxyphenyl)methyl]-2,5,7-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12)-tetraen-3-one
CID 163258838

Frequently Asked Questions

What is the IUPAC name of 2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene?
The IUPAC name of 2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene (CID 46177394) is 2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene.
What is the SMILES notation for 2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene?
The canonical SMILES for 2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene is COc1ccc(CN2c3cc(ncn3)N(C)c3cc(ncn3)N(C)c3cc(ncn3)N(Cc3ccc(OC)cc3)c3cc2ncn3)cc1.
What is the InChIKey of 2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene?
The InChIKey is YXNBQVOZWGJCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N12O2/c1-43-27-13-28(36-19-35-27)44(2)30-15-32(40-21-38-30)46(18-24-7-11-26(48-4)12-8-24)34-16-33(41-22-42-34)45(31-14-29(43)37-20-39-31)17-23-5-9-25(47-3)10-6-23/h5-16,19-22H,17-18H2,1-4H3.
What are the key properties of 2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene?
2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene has a molecular weight of 640.71 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene is sourced from PubChem (CID 46177394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).