(15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

C33H27N3O2 — CID 173497095

IUPAC(15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
SMILESCOc1ccc(CN2Cc3c(c4c5ccccc5n5c4c4c3c3ccccc3n4[C@H]3CC[C@H]5C3)C2=O)cc1
InChIInChI=1S/C33H27N3O2/c1-38-22-14-10-19(11-15-22)17-34-18-25-28-23-6-2-4-8-26(23)35-20-12-13-21(16-20)36-27-9-5-3-7-24(27)29(30(25)33(34)37)32(36)31(28)35/h2-11,14-15,20-21H,12-13,16-18H2,1H3/t20-,21-/m0/s1
InChIKeyAJOOGRCMGYBJIB-SFTDATJTSA-N
MW497.60 g/mol
LogP7.35
Rot. Bonds3

About (15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one

(15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one (PubChem CID 173497095) has the molecular formula C33H27N3O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is (15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one.

Molecular Properties

Compound Name(15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
PubChem CID173497095
Molecular FormulaC33H27N3O2
Molecular Weight497.60 g/mol
Exact Mass497.21
IUPAC Name(15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
SMILESCOc1ccc(CN2Cc3c(c4c5ccccc5n5c4c4c3c3ccccc3n4[C@H]3CC[C@H]5C3)C2=O)cc1
InChIInChI=1S/C33H27N3O2/c1-38-22-14-10-19(11-15-22)17-34-18-25-28-23-6-2-4-8-26(23)35-20-12-13-21(16-20)36-27-9-5-3-7-24(27)29(30(25)33(34)37)32(36)31(28)35/h2-11,14-15,20-21H,12-13,16-18H2,1H3/t20-,21-/m0/s1
InChIKeyAJOOGRCMGYBJIB-SFTDATJTSA-N
XLogP7.35
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one with MolForge

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Related Compounds

(15R,17S,18R)-17-hydroxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
CID 173497091
(16S)-4-[(4-methoxyphenyl)methyl]-16-(methylamino)-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
CID 58901485
3-(3,4-dihydroxycyclopentyl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 22985456
(15S,18R)-17,17-dibenzyl-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5,16-trione
CID 11285505
(15S,16R,18R)-4-[(3,4-dimethoxyphenyl)methyl]-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbaldehyde
CID 10875629
3-[(4R)-4-hydroxycyclopent-2-en-1-yl]-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 59048423
3-(4-hydroxycyclopent-2-en-1-yl)-13-[(4-methoxyphenyl)methyl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 22985455
(18S)-23-hydroxy-10-methoxy-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5,16-trione
CID 70346877
7-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 177261613
3,10,17,24-tetrakis[(4-methoxyphenyl)methyl]-3,10,17,24-tetrazapentacyclo[24.2.2.25,8.212,15.219,22]hexatriaconta-1(29),5,7,12,14,19(32),20,22(31),26(30),27,33,35-dodecaene-2,9,16,23-tetrone
CID 132575390
(2S,3R,4Z,6R)-4-hydroxyimino-3-methoxy-17-(methoxymethyl)-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 10553736
2-[(4-methoxyphenyl)methyl]-10-methyl-4-prop-2-enyl-3,4-dihydroazepino[3,4-b]indole-1,5-dione
CID 101356806

Frequently Asked Questions

What is the IUPAC name of (15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one?
The IUPAC name of (15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one (CID 173497095) is (15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one.
What is the SMILES notation for (15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one?
The canonical SMILES for (15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one is COc1ccc(CN2Cc3c(c4c5ccccc5n5c4c4c3c3ccccc3n4[C@H]3CC[C@H]5C3)C2=O)cc1.
What is the InChIKey of (15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one?
The InChIKey is AJOOGRCMGYBJIB-SFTDATJTSA-N. The full InChI is InChI=1S/C33H27N3O2/c1-38-22-14-10-19(11-15-22)17-34-18-25-28-23-6-2-4-8-26(23)35-20-12-13-21(16-20)36-27-9-5-3-7-24(27)29(30(25)33(34)37)32(36)31(28)35/h2-11,14-15,20-21H,12-13,16-18H2,1H3/t20-,21-/m0/s1.
What are the key properties of (15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one?
(15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one has a molecular weight of 497.60 g/mol, XLogP of 7.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one is sourced from PubChem (CID 173497095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).