10,10-dimethyl-2-[(Z)-[(3S)-3-methyl-1-phenylhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

C23H30N2O2 — CID 135000373

IUPAC10,10-dimethyl-2-[(Z)-[(3S)-3-methyl-1-phenylhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESC=CC[C@H](C)/C(Cc1ccccc1)=N\N1C(=O)OC2CC3CCC21C3(C)C
InChIInChI=1S/C23H30N2O2/c1-5-9-16(2)19(14-17-10-7-6-8-11-17)24-25-21(26)27-20-15-18-12-13-23(20,25)22(18,3)4/h5-8,10-11,16,18,20H,1,9,12-15H2,2-4H3/b24-19-/t16-,18?,20?,23?/m0/s1
InChIKeyCJYFDNLLIHCOGR-VXGICCBISA-N
MW366.51 g/mol
LogP5.20
Rot. Bonds6

About 10,10-dimethyl-2-[(Z)-[(3S)-3-methyl-1-phenylhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

10,10-dimethyl-2-[(Z)-[(3S)-3-methyl-1-phenylhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (PubChem CID 135000373) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 10,10-dimethyl-2-[(Z)-[(3S)-3-methyl-1-phenylhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.

Molecular Properties

Compound Name10,10-dimethyl-2-[(Z)-[(3S)-3-methyl-1-phenylhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
PubChem CID135000373
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name10,10-dimethyl-2-[(Z)-[(3S)-3-methyl-1-phenylhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESC=CC[C@H](C)/C(Cc1ccccc1)=N\N1C(=O)OC2CC3CCC21C3(C)C
InChIInChI=1S/C23H30N2O2/c1-5-9-16(2)19(14-17-10-7-6-8-11-17)24-25-21(26)27-20-15-18-12-13-23(20,25)22(18,3)4/h5-8,10-11,16,18,20H,1,9,12-15H2,2-4H3/b24-19-/t16-,18?,20?,23?/m0/s1
InChIKeyCJYFDNLLIHCOGR-VXGICCBISA-N
XLogP5.20
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-2-[(Z)-[(3S)-3-methyl-1-phenylhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The IUPAC name of 10,10-dimethyl-2-[(Z)-[(3S)-3-methyl-1-phenylhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (CID 135000373) is 10,10-dimethyl-2-[(Z)-[(3S)-3-methyl-1-phenylhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.
What is the SMILES notation for 10,10-dimethyl-2-[(Z)-[(3S)-3-methyl-1-phenylhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The canonical SMILES for 10,10-dimethyl-2-[(Z)-[(3S)-3-methyl-1-phenylhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is C=CC[C@H](C)/C(Cc1ccccc1)=N\N1C(=O)OC2CC3CCC21C3(C)C.
What is the InChIKey of 10,10-dimethyl-2-[(Z)-[(3S)-3-methyl-1-phenylhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The InChIKey is CJYFDNLLIHCOGR-VXGICCBISA-N. The full InChI is InChI=1S/C23H30N2O2/c1-5-9-16(2)19(14-17-10-7-6-8-11-17)24-25-21(26)27-20-15-18-12-13-23(20,25)22(18,3)4/h5-8,10-11,16,18,20H,1,9,12-15H2,2-4H3/b24-19-/t16-,18?,20?,23?/m0/s1.
What are the key properties of 10,10-dimethyl-2-[(Z)-[(3S)-3-methyl-1-phenylhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
10,10-dimethyl-2-[(Z)-[(3S)-3-methyl-1-phenylhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one has a molecular weight of 366.51 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-2-[(Z)-[(3S)-3-methyl-1-phenylhex-5-en-2-ylidene]amino]-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is sourced from PubChem (CID 135000373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).