(1S,12S)-16-iodo-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carbaldehyde

C20H16INO3 — CID 102069528

IUPAC(1S,12S)-16-iodo-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carbaldehyde
SMILESCOc1c2c(c(OC)c3ccccc13)[C@H]1C[C@@H]2c2c(I)[nH]c(C=O)c21
InChIInChI=1S/C20H16INO3/c1-24-18-9-5-3-4-6-10(9)19(25-2)16-12-7-11(15(16)18)14-13(8-23)22-20(21)17(12)14/h3-6,8,11-12,22H,7H2,1-2H3/t11-,12-/m0/s1
InChIKeyGGIPVXHHGZBHEK-RYUDHWBXSA-N
MW445.26 g/mol
LogP4.58
Rot. Bonds3

About (1S,12S)-16-iodo-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carbaldehyde

(1S,12S)-16-iodo-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carbaldehyde (PubChem CID 102069528) has the molecular formula C20H16INO3 and a molecular weight of 445.26 g/mol. Its IUPAC name is (1S,12S)-16-iodo-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carbaldehyde.

Molecular Properties

Compound Name(1S,12S)-16-iodo-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carbaldehyde
PubChem CID102069528
Molecular FormulaC20H16INO3
Molecular Weight445.26 g/mol
Exact Mass445.02
IUPAC Name(1S,12S)-16-iodo-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carbaldehyde
SMILESCOc1c2c(c(OC)c3ccccc13)[C@H]1C[C@@H]2c2c(I)[nH]c(C=O)c21
InChIInChI=1S/C20H16INO3/c1-24-18-9-5-3-4-6-10(9)19(25-2)16-12-7-11(15(16)18)14-13(8-23)22-20(21)17(12)14/h3-6,8,11-12,22H,7H2,1-2H3/t11-,12-/m0/s1
InChIKeyGGIPVXHHGZBHEK-RYUDHWBXSA-N
XLogP4.58
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,12S)-16-iodo-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carbaldehyde with MolForge

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Related Compounds

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CID 98153987
ethyl (1R,12S)-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carboxylate
CID 100924879
1-(10-methoxyanthracen-9-yl)ethanone
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10-methoxyanthracene-1-carbaldehyde
CID 139642405
3,10-dimethoxypentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17,19-nonaene
CID 91742181
[10-methoxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl] 2-methylprop-2-enoate
CID 163406469
(1S,12R,13S,14R,16S,17R)-3,10-dimethoxy-15-oxahexacyclo[10.5.1.02,11.04,9.013,17.014,16]octadeca-2,4,6,8,10-pentaene-14,16-dicarbonyl chloride
CID 101057057
methanol;3-phenyl-1H-indole-2-carbaldehyde
CID 143036487
(1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene
CID 10531635
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CID 82402316
1,4,9,10-tetramethoxyanthracene-2-carbaldehyde
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Frequently Asked Questions

What is the IUPAC name of (1S,12S)-16-iodo-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carbaldehyde?
The IUPAC name of (1S,12S)-16-iodo-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carbaldehyde (CID 102069528) is (1S,12S)-16-iodo-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carbaldehyde.
What is the SMILES notation for (1S,12S)-16-iodo-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carbaldehyde?
The canonical SMILES for (1S,12S)-16-iodo-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carbaldehyde is COc1c2c(c(OC)c3ccccc13)[C@H]1C[C@@H]2c2c(I)[nH]c(C=O)c21.
What is the InChIKey of (1S,12S)-16-iodo-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carbaldehyde?
The InChIKey is GGIPVXHHGZBHEK-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H16INO3/c1-24-18-9-5-3-4-6-10(9)19(25-2)16-12-7-11(15(16)18)14-13(8-23)22-20(21)17(12)14/h3-6,8,11-12,22H,7H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (1S,12S)-16-iodo-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carbaldehyde?
(1S,12S)-16-iodo-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carbaldehyde has a molecular weight of 445.26 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-16-iodo-3,10-dimethoxy-15-azapentacyclo[10.5.1.02,11.04,9.013,17]octadeca-2,4,6,8,10,13,16-heptaene-14-carbaldehyde is sourced from PubChem (CID 102069528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).