3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one

C27H40N2O2Si — CID 11048684

IUPAC3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one
SMILESC=C(C(C)=O)[C@@H]1C[C@H]2c3c(c4ccccc4n3C)C[C@@H]([C@@H]1CO[Si](C)(C)C(C)(C)C)N2C
InChIInChI=1S/C27H40N2O2Si/c1-17(18(2)30)20-14-25-26-21(19-12-10-11-13-23(19)29(26)7)15-24(28(25)6)22(20)16-31-32(8,9)27(3,4)5/h10-13,20,22,24-25H,1,14-16H2,2-9H3/t20-,22+,24-,25-/m0/s1
InChIKeyBHSMMICDVFIPEX-OZTAZYLFSA-N
MW452.72 g/mol
LogP5.88
Rot. Bonds5

About 3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one

3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one (PubChem CID 11048684) has the molecular formula C27H40N2O2Si and a molecular weight of 452.72 g/mol. Its IUPAC name is 3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one
PubChem CID11048684
Molecular FormulaC27H40N2O2Si
Molecular Weight452.72 g/mol
Exact Mass452.29
IUPAC Name3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one
SMILESC=C(C(C)=O)[C@@H]1C[C@H]2c3c(c4ccccc4n3C)C[C@@H]([C@@H]1CO[Si](C)(C)C(C)(C)C)N2C
InChIInChI=1S/C27H40N2O2Si/c1-17(18(2)30)20-14-25-26-21(19-12-10-11-13-23(19)29(26)7)15-24(28(25)6)22(20)16-31-32(8,9)27(3,4)5/h10-13,20,22,24-25H,1,14-16H2,2-9H3/t20-,22+,24-,25-/m0/s1
InChIKeyBHSMMICDVFIPEX-OZTAZYLFSA-N
XLogP5.88
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(1R,12R,13S,14S)-3,16-dimethyl-13-[tri(propan-2-yl)silyloxymethyl]-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one
CID 101198770
[(1S,12S,13R,16S,17S,18S)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol
CID 163017816
1-[(1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone
CID 162849765
(5E,7E)-1,2-dihydroxy-7-[(1S,12S,13R,14R)-13-(hydroxymethyl)-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]nona-5,7-dien-4-one
CID 102045941
[(Z)-2-[(1S,12S,13S,14R)-16-benzyl-13-(1,3-dioxolan-2-yl)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-1-enoxy]-tert-butyl-dimethylsilane
CID 11813834
tert-butyl N-[[(1S,12S,13R,14R)-16-benzyl-14-hydroxy-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl]carbamate
CID 100942164
(1S,5'S,12S,13R,16S,18R,20S,21R)-5'-(hydroxymethyl)-3,16,23-trimethylspiro[15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraene-18,2'-oxolane]-3'-one
CID 53355368
tert-butyl (2R,3Z,12bS)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethylidene-4-oxo-2,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizine-12-carboxylate
CID 73055229
1-[(1S,12S,13R,18R)-7-[(1R)-1-[(1S,12S,13R,16R,17S,18R)-16-hydroxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]ethyl]-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone
CID 163046649
tert-butyl 3-[[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]methyl]indole-1-carboxylate
CID 10554862
tert-butyl-dimethyl-[[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]methoxy]silane
CID 11471425
3-amino-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 117110603

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one?
The IUPAC name of 3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one (CID 11048684) is 3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one.
What is the SMILES notation for 3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one?
The canonical SMILES for 3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one is C=C(C(C)=O)[C@@H]1C[C@H]2c3c(c4ccccc4n3C)C[C@@H]([C@@H]1CO[Si](C)(C)C(C)(C)C)N2C.
What is the InChIKey of 3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one?
The InChIKey is BHSMMICDVFIPEX-OZTAZYLFSA-N. The full InChI is InChI=1S/C27H40N2O2Si/c1-17(18(2)30)20-14-25-26-21(19-12-10-11-13-23(19)29(26)7)15-24(28(25)6)22(20)16-31-32(8,9)27(3,4)5/h10-13,20,22,24-25H,1,14-16H2,2-9H3/t20-,22+,24-,25-/m0/s1.
What are the key properties of 3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one?
3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one has a molecular weight of 452.72 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,12S,13R,14R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-14-yl]but-3-en-2-one is sourced from PubChem (CID 11048684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).