(10R,11R)-10-[[cyclopropylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one

C30H39N3O3 — CID 56835232

IUPAC(10R,11R)-10-[[cyclopropylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)CC1CC1
InChIInChI=1S/C30H39N3O3/c1-20-15-33(21(2)18-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-23(24)19-36-27(20)17-31(3)16-22-13-14-22/h5-12,20-22,27,34H,13-19H2,1-4H3/t20-,21+,27+/m1/s1
InChIKeyLKZZFECXVBIFRU-BUEREQSYSA-N
MW489.66 g/mol
LogP4.55
Rot. Bonds6

About (10R,11R)-10-[[cyclopropylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one

(10R,11R)-10-[[cyclopropylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one (PubChem CID 56835232) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is (10R,11R)-10-[[cyclopropylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one.

Molecular Properties

Compound Name(10R,11R)-10-[[cyclopropylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one
PubChem CID56835232
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name(10R,11R)-10-[[cyclopropylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)CC1CC1
InChIInChI=1S/C30H39N3O3/c1-20-15-33(21(2)18-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-23(24)19-36-27(20)17-31(3)16-22-13-14-22/h5-12,20-22,27,34H,13-19H2,1-4H3/t20-,21+,27+/m1/s1
InChIKeyLKZZFECXVBIFRU-BUEREQSYSA-N
XLogP4.55
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (10R,11R)-10-[[cyclopropylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one with MolForge

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Related Compounds

(10S,11R)-10-[[benzyl(methyl)amino]methyl]-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one
CID 71760484
N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylacetamide
CID 46903294
N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylmethanesulfonamide
CID 56835253
methyl N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylcarbamate
CID 46903292
(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-10-[[(2-methoxyphenyl)methyl-methylamino]methyl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one
CID 71758930
N-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methyl-2-phenylacetamide
CID 54637906
2-methylpropyl N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylcarbamate
CID 56835258
(2R)-N-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-2-methoxy-N-methyl-2-phenylacetamide
CID 56835367
3-cyclohexyl-1-[[(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methylurea
CID 54637676
N-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylpyridine-4-carboxamide
CID 56835530
4-fluoro-N-[[(10R,11R)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylbenzamide
CID 56835393
1-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea
CID 71760536

Frequently Asked Questions

What is the IUPAC name of (10R,11R)-10-[[cyclopropylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one?
The IUPAC name of (10R,11R)-10-[[cyclopropylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one (CID 56835232) is (10R,11R)-10-[[cyclopropylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one.
What is the SMILES notation for (10R,11R)-10-[[cyclopropylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one?
The canonical SMILES for (10R,11R)-10-[[cyclopropylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one is C[C@@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)CC1CC1.
What is the InChIKey of (10R,11R)-10-[[cyclopropylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one?
The InChIKey is LKZZFECXVBIFRU-BUEREQSYSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-20-15-33(21(2)18-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-23(24)19-36-27(20)17-31(3)16-22-13-14-22/h5-12,20-22,27,34H,13-19H2,1-4H3/t20-,21+,27+/m1/s1.
What are the key properties of (10R,11R)-10-[[cyclopropylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one?
(10R,11R)-10-[[cyclopropylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one has a molecular weight of 489.66 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R)-10-[[cyclopropylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one is sourced from PubChem (CID 56835232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).