[(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

C35H48N2O3Si — CID 11813834

IUPAC[(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
SMILESCC/C(=C/O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H]2c3c(c4ccccc4n3C)C[C@@H]([C@H]1C1OCCO1)N2Cc1ccccc1
InChIInChI=1S/C35H48N2O3Si/c1-8-25(23-40-41(6,7)35(2,3)4)27-20-31-33-28(26-16-12-13-17-29(26)36(33)5)21-30(32(27)34-38-18-19-39-34)37(31)22-24-14-10-9-11-15-24/h9-17,23,27,30-32,34H,8,18-22H2,1-7H3/b25-23-/t27-,30-,31-,32-/m0/s1
InChIKeyYBUAXRJCEQCJMM-QKIOKVOZSA-N
MW572.87 g/mol
LogP7.97
Rot. Bonds7

About [(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

[(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 (PubChem CID 11813834) has the molecular formula C35H48N2O3Si and a molecular weight of 572.87 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11813834
Molecular FormulaC35H48N2O3Si
Molecular Weight572.87 g/mol
Exact Mass572.34
IUPAC Name[(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
SMILESCC/C(=C/O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H]2c3c(c4ccccc4n3C)C[C@@H]([C@H]1C1OCCO1)N2Cc1ccccc1
InChIInChI=1S/C35H48N2O3Si/c1-8-25(23-40-41(6,7)35(2,3)4)27-20-31-33-28(26-16-12-13-17-29(26)36(33)5)21-30(32(27)34-38-18-19-39-34)37(31)22-24-14-10-9-11-15-24/h9-17,23,27,30-32,34H,8,18-22H2,1-7H3/b25-23-/t27-,30-,31-,32-/m0/s1
InChIKeyYBUAXRJCEQCJMM-QKIOKVOZSA-N
XLogP7.97
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.87
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(1S,12S,13R,17S,18R)-20-benzyl-17-ethyl-3-methyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-16-ol
CID 11796190
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
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
(1R,12R,13R,14R)-16-benzyl-14-[(E)-hept-4-en-3-yl]-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraene-13-carbaldehyde
CID 10813019
(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carbaldehyde
CID 10831172
(14E)-16-benzyl-14-(1-bromopropylidene)-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-one
CID 3004116
(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaene-13-carboxamide
CID 10737057
(1R)-1-[(1S,12S)-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8,13-pentaen-13-yl]but-3-en-1-ol
CID 10407701
[(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
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
1-(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)ethanone
CID 162825384
(1S,12S)-13-[benzenesulfinyl(chloro)methyl]-16-benzyl-3-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4,6,8-tetraen-13-ol
CID 10413814

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC/C(=C/O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H]2c3c(c4ccccc4n3C)C[C@@H]([C@H]1C1OCCO1)N2Cc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is YBUAXRJCEQCJMM-QKIOKVOZSA-N. The full InChI is InChI=1S/C35H48N2O3Si/c1-8-25(23-40-41(6,7)35(2,3)4)27-20-31-33-28(26-16-12-13-17-29(26)36(33)5)21-30(32(27)34-38-18-19-39-34)37(31)22-24-14-10-9-11-15-24/h9-17,23,27,30-32,34H,8,18-22H2,1-7H3/b25-23-/t27-,30-,31-,32-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 572.87 g/mol, XLogP of 7.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11813834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).