(10R,21Z)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one

C36H42N4O2 — CID 6481129

IUPAC(10R,21Z)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one
SMILESO=C1CCCN2C3C45C=C(c6nccc7c6[nH]c6ccccc67)C6CCN(CCCC/C=C\CC4)CC63C[C@@]2(CC1)O5
InChIInChI=1S/C36H42N4O2/c41-25-10-9-20-40-33-34-23-36(40,17-13-25)42-35(33)16-7-3-1-2-4-8-19-39(24-34)21-15-29(34)28(22-35)31-32-27(14-18-37-31)26-11-5-6-12-30(26)38-32/h1,3,5-6,11-12,14,18,22,29,33,38H,2,4,7-10,13,15-17,19-21,23-24H2/b3-1-/t29?,33?,34?,35?,36-/m1/s1
InChIKeyXYMOBPPDZDVIQE-SPEMQTHUSA-N
MW562.76 g/mol
LogP6.62
Rot. Bonds1

About (10R,21Z)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one

(10R,21Z)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one (PubChem CID 6481129) has the molecular formula C36H42N4O2 and a molecular weight of 562.76 g/mol. Its IUPAC name is (10R,21Z)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one.

Molecular Properties

Compound Name(10R,21Z)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one
PubChem CID6481129
Molecular FormulaC36H42N4O2
Molecular Weight562.76 g/mol
Exact Mass562.33
IUPAC Name(10R,21Z)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one
SMILESO=C1CCCN2C3C45C=C(c6nccc7c6[nH]c6ccccc67)C6CCN(CCCC/C=C\CC4)CC63C[C@@]2(CC1)O5
InChIInChI=1S/C36H42N4O2/c41-25-10-9-20-40-33-34-23-36(40,17-13-25)42-35(33)16-7-3-1-2-4-8-19-39(24-34)21-15-29(34)28(22-35)31-32-27(14-18-37-31)26-11-5-6-12-30(26)38-32/h1,3,5-6,11-12,14,18,22,29,33,38H,2,4,7-10,13,15-17,19-21,23-24H2/b3-1-/t29?,33?,34?,35?,36-/m1/s1
InChIKeyXYMOBPPDZDVIQE-SPEMQTHUSA-N
XLogP6.62
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (10R,21Z)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10R,21Z)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one?
The IUPAC name of (10R,21Z)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one (CID 6481129) is (10R,21Z)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one.
What is the SMILES notation for (10R,21Z)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one?
The canonical SMILES for (10R,21Z)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one is O=C1CCCN2C3C45C=C(c6nccc7c6[nH]c6ccccc67)C6CCN(CCCC/C=C\CC4)CC63C[C@@]2(CC1)O5.
What is the InChIKey of (10R,21Z)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one?
The InChIKey is XYMOBPPDZDVIQE-SPEMQTHUSA-N. The full InChI is InChI=1S/C36H42N4O2/c41-25-10-9-20-40-33-34-23-36(40,17-13-25)42-35(33)16-7-3-1-2-4-8-19-39(24-34)21-15-29(34)28(22-35)31-32-27(14-18-37-31)26-11-5-6-12-30(26)38-32/h1,3,5-6,11-12,14,18,22,29,33,38H,2,4,7-10,13,15-17,19-21,23-24H2/b3-1-/t29?,33?,34?,35?,36-/m1/s1.
What are the key properties of (10R,21Z)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one?
(10R,21Z)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one has a molecular weight of 562.76 g/mol, XLogP of 6.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,21Z)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one is sourced from PubChem (CID 6481129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).