(12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile

C24H26N6O5 — CID 156812314

IUPAC(12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile
SMILESCOCCO[C@@H]1C[C@H]2COc3nc4c(cnn4cc3OC)-c3cc(C#N)cc(c3)NCCN2C1=O
InChIInChI=1S/C24H26N6O5/c1-32-5-6-34-20-10-18-14-35-23-21(33-2)13-30-22(28-23)19(12-27-30)16-7-15(11-25)8-17(9-16)26-3-4-29(18)24(20)31/h7-9,12-13,18,20,26H,3-6,10,14H2,1-2H3/t18-,20+/m0/s1
InChIKeyDBSNANPDKURNPE-AZUAARDMSA-N
MW478.51 g/mol
LogP1.71
Rot. Bonds5

About (12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile

(12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile (PubChem CID 156812314) has the molecular formula C24H26N6O5 and a molecular weight of 478.51 g/mol. Its IUPAC name is (12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile.

Molecular Properties

Compound Name(12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile
PubChem CID156812314
Molecular FormulaC24H26N6O5
Molecular Weight478.51 g/mol
Exact Mass478.20
IUPAC Name(12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile
SMILESCOCCO[C@@H]1C[C@H]2COc3nc4c(cnn4cc3OC)-c3cc(C#N)cc(c3)NCCN2C1=O
InChIInChI=1S/C24H26N6O5/c1-32-5-6-34-20-10-18-14-35-23-21(33-2)13-30-22(28-23)19(12-27-30)16-7-15(11-25)8-17(9-16)26-3-4-29(18)24(20)31/h7-9,12-13,18,20,26H,3-6,10,14H2,1-2H3/t18-,20+/m0/s1
InChIKeyDBSNANPDKURNPE-AZUAARDMSA-N
XLogP1.71
TPSA123.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile with MolForge

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Related Compounds

(12R,14S)-18-[2-(dimethylamino)ethoxy]-4-methoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812404
(12R,14S)-4-amino-12,18-dimethoxy-16-oxa-5,7,10,20,21,24-hexazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaen-11-one
CID 177366239
(12R,14S)-4-ethoxy-12-(2-methoxyethoxy)-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812397
(12R,14S)-12-ethoxy-4-hydroxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812448
(12R,14S)-4-(cyclopropylmethoxy)-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 166685536
(12R,14S)-12-cyclobutyloxy-4-fluoro-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812427
(12R,14S)-12-ethoxy-4-ethynyl-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,18,21-hexaen-11-one
CID 166685418
(12R,14S)-4-[[(Z)-4-aminobut-3-en-2-ylidene]amino]-12-methoxy-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaen-11-one
CID 156812382
4-(1,2,4-oxadiazol-3-yl)-11-propyl-13-oxa-7,10,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2,4,6(22),14(21),15,18-heptaene-10-carbaldehyde
CID 166685541
2-chloro-6-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoropyridine-3-carbonitrile
CID 171505548
2-amino-6-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoropyridine-3-carbonitrile
CID 171505600
3-methoxy-4-[1-(2-methoxyethyl)pyrazol-4-yl]benzonitrile
CID 172914750

Frequently Asked Questions

What is the IUPAC name of (12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile?
The IUPAC name of (12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile (CID 156812314) is (12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile.
What is the SMILES notation for (12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile?
The canonical SMILES for (12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile is COCCO[C@@H]1C[C@H]2COc3nc4c(cnn4cc3OC)-c3cc(C#N)cc(c3)NCCN2C1=O.
What is the InChIKey of (12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile?
The InChIKey is DBSNANPDKURNPE-AZUAARDMSA-N. The full InChI is InChI=1S/C24H26N6O5/c1-32-5-6-34-20-10-18-14-35-23-21(33-2)13-30-22(28-23)19(12-27-30)16-7-15(11-25)8-17(9-16)26-3-4-29(18)24(20)31/h7-9,12-13,18,20,26H,3-6,10,14H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of (12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile?
(12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile has a molecular weight of 478.51 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,14S)-18-methoxy-12-(2-methoxyethoxy)-11-oxo-16-oxa-7,10,20,21,24-pentazapentacyclo[15.5.2.12,6.010,14.020,23]pentacosa-1(23),2(25),3,5,17(24),18,21-heptaene-4-carbonitrile is sourced from PubChem (CID 156812314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).