[4-[[3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]anilino]methyl]phenyl] acetate

C39H44N2O5 — CID 164619130

IUPAC[4-[[3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]anilino]methyl]phenyl] acetate
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(OC(C)=O)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C39H44N2O5/c1-24(42)45-30-12-9-25(10-13-30)22-40-29-6-4-5-27(19-29)31-21-37-15-16-39(31,44-3)36-38(37)17-18-41(23-26-7-8-26)33(37)20-28-11-14-32(43-2)35(46-36)34(28)38/h4-6,9-14,19,26,31,33,36,40H,7-8,15-18,20-23H2,1-3H3/t31-,33-,36-,37-,38+,39-/m1/s1
InChIKeyJOEJTTSUQWUTQC-SCYFHADWSA-N
MW620.79 g/mol
LogP6.62
Rot. Bonds9

About [4-[[3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]anilino]methyl]phenyl] acetate

[4-[[3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]anilino]methyl]phenyl] acetate (PubChem CID 164619130) has the molecular formula C39H44N2O5 and a molecular weight of 620.79 g/mol. Its IUPAC name is [4-[[3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]anilino]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]anilino]methyl]phenyl] acetate
PubChem CID164619130
Molecular FormulaC39H44N2O5
Molecular Weight620.79 g/mol
Exact Mass620.33
IUPAC Name[4-[[3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]anilino]methyl]phenyl] acetate
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(OC(C)=O)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIInChI=1S/C39H44N2O5/c1-24(42)45-30-12-9-25(10-13-30)22-40-29-6-4-5-27(19-29)31-21-37-15-16-39(31,44-3)36-38(37)17-18-41(23-26-7-8-26)33(37)20-28-11-14-32(43-2)35(46-36)34(28)38/h4-6,9-14,19,26,31,33,36,40H,7-8,15-18,20-23H2,1-3H3/t31-,33-,36-,37-,38+,39-/m1/s1
InChIKeyJOEJTTSUQWUTQC-SCYFHADWSA-N
XLogP6.62
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]anilino]methyl]phenyl] acetate with MolForge

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Related Compounds

3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-[(4-methoxyphenyl)methyl]aniline;hydrochloride
CID 164617753
N-[[4-(cyclopropylmethoxy)phenyl]methyl]-3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]aniline
CID 164611348
1-[4-[4-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]phenyl]piperazin-1-yl]ethanone
CID 155540770
2-[3-[[(6R,14R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]anilino]acetic acid
CID 56949052
(2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
CID 122533227
(6R,14R,16S)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 56947573
(2S,6R,14R)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 150484390
(1S,2S,6R,14R,15R,16S)-16-(benzylsulfonylmethyl)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 66829005
[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-phenylmethanol
CID 90208386
N-benzyl-1-[(1S,2S,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-methylmethanamine
CID 118197998
2-[4-[[(1S,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methoxymethyl]phenyl]ethanol
CID 118630087
5-(cyclopropylmethyl)-16-[[4-(1,1-difluoroethyl)phenyl]methoxymethyl]-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 91078957

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]anilino]methyl]phenyl] acetate?
The IUPAC name of [4-[[3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]anilino]methyl]phenyl] acetate (CID 164619130) is [4-[[3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]anilino]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]anilino]methyl]phenyl] acetate?
The canonical SMILES for [4-[[3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]anilino]methyl]phenyl] acetate is COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(OC(C)=O)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315.
What is the InChIKey of [4-[[3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]anilino]methyl]phenyl] acetate?
The InChIKey is JOEJTTSUQWUTQC-SCYFHADWSA-N. The full InChI is InChI=1S/C39H44N2O5/c1-24(42)45-30-12-9-25(10-13-30)22-40-29-6-4-5-27(19-29)31-21-37-15-16-39(31,44-3)36-38(37)17-18-41(23-26-7-8-26)33(37)20-28-11-14-32(43-2)35(46-36)34(28)38/h4-6,9-14,19,26,31,33,36,40H,7-8,15-18,20-23H2,1-3H3/t31-,33-,36-,37-,38+,39-/m1/s1.
What are the key properties of [4-[[3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]anilino]methyl]phenyl] acetate?
[4-[[3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]anilino]methyl]phenyl] acetate has a molecular weight of 620.79 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]anilino]methyl]phenyl] acetate is sourced from PubChem (CID 164619130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).