(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde

C22H26N2O5 — CID 122183789

IUPAC(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde
SMILESC/C=C1\CN(C=O)[C@H]2C[C@@]3(C(=O)N(OC)c4cc(OC)ccc43)[C@H]3C[C@@H]1[C@@H]2CO3
InChIInChI=1S/C22H26N2O5/c1-4-13-10-23(12-25)19-9-22(20-8-15(13)16(19)11-29-20)17-6-5-14(27-2)7-18(17)24(28-3)21(22)26/h4-7,12,15-16,19-20H,8-11H2,1-3H3/b13-4+/t15-,16-,19-,20+,22-/m0/s1
InChIKeyCVZRLVRONXDZMM-JNIIIHBOSA-N
MW398.46 g/mol
LogP2.05
Rot. Bonds3

About (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde

(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde (PubChem CID 122183789) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde
PubChem CID122183789
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde
SMILESC/C=C1\CN(C=O)[C@H]2C[C@@]3(C(=O)N(OC)c4cc(OC)ccc43)[C@H]3C[C@@H]1[C@@H]2CO3
InChIInChI=1S/C22H26N2O5/c1-4-13-10-23(12-25)19-9-22(20-8-15(13)16(19)11-29-20)17-6-5-14(27-2)7-18(17)24(28-3)21(22)26/h4-7,12,15-16,19-20H,8-11H2,1-3H3/b13-4+/t15-,16-,19-,20+,22-/m0/s1
InChIKeyCVZRLVRONXDZMM-JNIIIHBOSA-N
XLogP2.05
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde?
The IUPAC name of (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde (CID 122183789) is (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde.
What is the SMILES notation for (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde?
The canonical SMILES for (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde is C/C=C1\CN(C=O)[C@H]2C[C@@]3(C(=O)N(OC)c4cc(OC)ccc43)[C@H]3C[C@@H]1[C@@H]2CO3.
What is the InChIKey of (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde?
The InChIKey is CVZRLVRONXDZMM-JNIIIHBOSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-4-13-10-23(12-25)19-9-22(20-8-15(13)16(19)11-29-20)17-6-5-14(27-2)7-18(17)24(28-3)21(22)26/h4-7,12,15-16,19-20H,8-11H2,1-3H3/b13-4+/t15-,16-,19-,20+,22-/m0/s1.
What are the key properties of (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde?
(1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde has a molecular weight of 398.46 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxy-2'-oxospiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-5-carbaldehyde is sourced from PubChem (CID 122183789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).