(1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde

C20H22N2O2 — CID 101190312

IUPAC(1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde
SMILESC/C=C1\CN2C3Cc4c([nH]c5c(OC)cccc45)[C@@H]2C[C@@H]1C3C=O
InChIInChI=1S/C20H22N2O2/c1-3-11-9-22-16-8-14-12-5-4-6-18(24-2)20(12)21-19(14)17(22)7-13(11)15(16)10-23/h3-6,10,13,15-17,21H,7-9H2,1-2H3/b11-3+/t13-,15?,16?,17-/m0/s1
InChIKeyZWYPHHJZHMMOCK-PXELMVIRSA-N
MW322.41 g/mol
LogP3.24
Rot. Bonds2

About (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde

(1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde (PubChem CID 101190312) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde.

Molecular Properties

Compound Name(1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde
PubChem CID101190312
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde
SMILESC/C=C1\CN2C3Cc4c([nH]c5c(OC)cccc45)[C@@H]2C[C@@H]1C3C=O
InChIInChI=1S/C20H22N2O2/c1-3-11-9-22-16-8-14-12-5-4-6-18(24-2)20(12)21-19(14)17(22)7-13(11)15(16)10-23/h3-6,10,13,15-17,21H,7-9H2,1-2H3/b11-3+/t13-,15?,16?,17-/m0/s1
InChIKeyZWYPHHJZHMMOCK-PXELMVIRSA-N
XLogP3.24
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde with MolForge

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Related Compounds

(15Z)-15-ethylidene-5-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde
CID 6325626
(1S,12S,13S,14R)-13-(dimethoxymethyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene
CID 162944549
methyl (1S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 6436185
methyl (12R,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 11969544
[(1S,13S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
CID 175754476
[(1S,12S,14R,15E)-15-ethylidene-6-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
CID 20840023
[(15E)-15-ethylidene-7-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-13-yl]methanol
CID 5373516
(1S,15Z)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
CID 51346118
(12S,14S)-15-ethylidene-13-(hydroxymethyl)-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
CID 6398567
(1S,12S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-one
CID 11471452
15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-one
CID 5242613
methyl (15E)-15-ethylidene-13-formyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
CID 6126436

Frequently Asked Questions

What is the IUPAC name of (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde?
The IUPAC name of (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde (CID 101190312) is (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde.
What is the SMILES notation for (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde?
The canonical SMILES for (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde is C/C=C1\CN2C3Cc4c([nH]c5c(OC)cccc45)[C@@H]2C[C@@H]1C3C=O.
What is the InChIKey of (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde?
The InChIKey is ZWYPHHJZHMMOCK-PXELMVIRSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-3-11-9-22-16-8-14-12-5-4-6-18(24-2)20(12)21-19(14)17(22)7-13(11)15(16)10-23/h3-6,10,13,15-17,21H,7-9H2,1-2H3/b11-3+/t13-,15?,16?,17-/m0/s1.
What are the key properties of (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde?
(1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde has a molecular weight of 322.41 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14R,15Z)-15-ethylidene-5-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carbaldehyde is sourced from PubChem (CID 101190312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).