(1S,2Z,5R)-6,6-dimethyl-2-[1-[[(1S)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]ethylidene]bicyclo[3.1.0]hexan-3-one

C22H33NO — CID 98135780

IUPAC(1S,2Z,5R)-6,6-dimethyl-2-[1-[[(1S)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]ethylidene]bicyclo[3.1.0]hexan-3-one
SMILESC/C(N[C@@H](C)[C@@H]1[C@@H]2CC[C@H]3C[C@@H](C2)C[C@@H]31)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C22H33NO/c1-11(19-15-6-5-14-7-13(8-15)9-16(14)19)23-12(2)20-18(24)10-17-21(20)22(17,3)4/h11,13-17,19,21,23H,5-10H2,1-4H3/b20-12+/t11-,13-,14-,15+,16-,17+,19+,21+/m0/s1
InChIKeyFTBDZFXCBOAPHD-KPPJZBSQSA-N
MW327.51 g/mol
LogP4.56
Rot. Bonds3

About (1S,2Z,5R)-6,6-dimethyl-2-[1-[[(1S)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]ethylidene]bicyclo[3.1.0]hexan-3-one

(1S,2Z,5R)-6,6-dimethyl-2-[1-[[(1S)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]ethylidene]bicyclo[3.1.0]hexan-3-one (PubChem CID 98135780) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is (1S,2Z,5R)-6,6-dimethyl-2-[1-[[(1S)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]ethylidene]bicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1S,2Z,5R)-6,6-dimethyl-2-[1-[[(1S)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]ethylidene]bicyclo[3.1.0]hexan-3-one
PubChem CID98135780
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name(1S,2Z,5R)-6,6-dimethyl-2-[1-[[(1S)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]ethylidene]bicyclo[3.1.0]hexan-3-one
SMILESC/C(N[C@@H](C)[C@@H]1[C@@H]2CC[C@H]3C[C@@H](C2)C[C@@H]31)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C22H33NO/c1-11(19-15-6-5-14-7-13(8-15)9-16(14)19)23-12(2)20-18(24)10-17-21(20)22(17,3)4/h11,13-17,19,21,23H,5-10H2,1-4H3/b20-12+/t11-,13-,14-,15+,16-,17+,19+,21+/m0/s1
InChIKeyFTBDZFXCBOAPHD-KPPJZBSQSA-N
XLogP4.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2Z,5R)-6,6-dimethyl-2-[1-[[(1S)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]ethylidene]bicyclo[3.1.0]hexan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2Z,5R)-6,6-dimethyl-2-[1-[[(1S)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]ethylidene]bicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1S,2Z,5R)-6,6-dimethyl-2-[1-[[(1S)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]ethylidene]bicyclo[3.1.0]hexan-3-one (CID 98135780) is (1S,2Z,5R)-6,6-dimethyl-2-[1-[[(1S)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]ethylidene]bicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1S,2Z,5R)-6,6-dimethyl-2-[1-[[(1S)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]ethylidene]bicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1S,2Z,5R)-6,6-dimethyl-2-[1-[[(1S)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]ethylidene]bicyclo[3.1.0]hexan-3-one is C/C(N[C@@H](C)[C@@H]1[C@@H]2CC[C@H]3C[C@@H](C2)C[C@@H]31)=C1/C(=O)C[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of (1S,2Z,5R)-6,6-dimethyl-2-[1-[[(1S)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]ethylidene]bicyclo[3.1.0]hexan-3-one?
The InChIKey is FTBDZFXCBOAPHD-KPPJZBSQSA-N. The full InChI is InChI=1S/C22H33NO/c1-11(19-15-6-5-14-7-13(8-15)9-16(14)19)23-12(2)20-18(24)10-17-21(20)22(17,3)4/h11,13-17,19,21,23H,5-10H2,1-4H3/b20-12+/t11-,13-,14-,15+,16-,17+,19+,21+/m0/s1.
What are the key properties of (1S,2Z,5R)-6,6-dimethyl-2-[1-[[(1S)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]ethylidene]bicyclo[3.1.0]hexan-3-one?
(1S,2Z,5R)-6,6-dimethyl-2-[1-[[(1S)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]ethylidene]bicyclo[3.1.0]hexan-3-one has a molecular weight of 327.51 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,5R)-6,6-dimethyl-2-[1-[[(1S)-1-[(1S,3S,6R,7R,8S)-7-tricyclo[4.3.1.03,8]decanyl]ethyl]amino]ethylidene]bicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 98135780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).