(E)-N-[[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methylcarbamoyl]-3-ethoxyprop-2-enamide

C31H40N4O4Si — CID 134970996

IUPAC(E)-N-[[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methylcarbamoyl]-3-ethoxyprop-2-enamide
SMILESCCO/C=C/C(=O)NC(=O)NC[C@@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2c1cnn2C
InChIInChI=1S/C31H40N4O4Si/c1-6-38-18-17-28(36)34-30(37)32-20-23-19-24(29-27(23)21-33-35(29)5)22-39-40(31(2,3)4,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-18,21,23-24H,6,19-20,22H2,1-5H3,(H2,32,34,36,37)/b18-17+/t23-,24+/m0/s1
InChIKeyKSNXZALSZXJKIZ-HEFFAWAOSA-N
MW560.77 g/mol
LogP3.94
Rot. Bonds10

About (E)-N-[[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methylcarbamoyl]-3-ethoxyprop-2-enamide

(E)-N-[[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methylcarbamoyl]-3-ethoxyprop-2-enamide (PubChem CID 134970996) has the molecular formula C31H40N4O4Si and a molecular weight of 560.77 g/mol. Its IUPAC name is (E)-N-[[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methylcarbamoyl]-3-ethoxyprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methylcarbamoyl]-3-ethoxyprop-2-enamide
PubChem CID134970996
Molecular FormulaC31H40N4O4Si
Molecular Weight560.77 g/mol
Exact Mass560.28
IUPAC Name(E)-N-[[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methylcarbamoyl]-3-ethoxyprop-2-enamide
SMILESCCO/C=C/C(=O)NC(=O)NC[C@@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2c1cnn2C
InChIInChI=1S/C31H40N4O4Si/c1-6-38-18-17-28(36)34-30(37)32-20-23-19-24(29-27(23)21-33-35(29)5)22-39-40(31(2,3)4,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-18,21,23-24H,6,19-20,22H2,1-5H3,(H2,32,34,36,37)/b18-17+/t23-,24+/m0/s1
InChIKeyKSNXZALSZXJKIZ-HEFFAWAOSA-N
XLogP3.94
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.77
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[[(4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]methyl]pyrimidine-2,4-dione
CID 15946735
[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methanamine
CID 101387636
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methanamine
CID 134970991
[(4R,6S)-4-(azidomethyl)-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 134970994

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methylcarbamoyl]-3-ethoxyprop-2-enamide?
The IUPAC name of (E)-N-[[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methylcarbamoyl]-3-ethoxyprop-2-enamide (CID 134970996) is (E)-N-[[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methylcarbamoyl]-3-ethoxyprop-2-enamide.
What is the SMILES notation for (E)-N-[[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methylcarbamoyl]-3-ethoxyprop-2-enamide?
The canonical SMILES for (E)-N-[[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methylcarbamoyl]-3-ethoxyprop-2-enamide is CCO/C=C/C(=O)NC(=O)NC[C@@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2c1cnn2C.
What is the InChIKey of (E)-N-[[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methylcarbamoyl]-3-ethoxyprop-2-enamide?
The InChIKey is KSNXZALSZXJKIZ-HEFFAWAOSA-N. The full InChI is InChI=1S/C31H40N4O4Si/c1-6-38-18-17-28(36)34-30(37)32-20-23-19-24(29-27(23)21-33-35(29)5)22-39-40(31(2,3)4,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-18,21,23-24H,6,19-20,22H2,1-5H3,(H2,32,34,36,37)/b18-17+/t23-,24+/m0/s1.
What are the key properties of (E)-N-[[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methylcarbamoyl]-3-ethoxyprop-2-enamide?
(E)-N-[[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methylcarbamoyl]-3-ethoxyprop-2-enamide has a molecular weight of 560.77 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl]methylcarbamoyl]-3-ethoxyprop-2-enamide is sourced from PubChem (CID 134970996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).