(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

C24H29N5O5 — CID 156812397

IUPAC(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
SMILESCCOc1cc2cc(c1)-c1cnn3ccc(nc13)OC[C@@H]1C[C@@H](OCCOC)C(=O)N1CCN2
InChIInChI=1S/C24H29N5O5/c1-3-32-19-11-16-10-17(12-19)25-5-7-28-18(13-21(24(28)30)33-9-8-31-2)15-34-22-4-6-29-23(27-22)20(16)14-26-29/h4,6,10-12,14,18,21,25H,3,5,7-9,13,15H2,1-2H3/t18-,21+/m0/s1
InChIKeyNLONPYIYFYHFNI-GHTZIAJQSA-N
MW467.53 g/mol
LogP2.23
Rot. Bonds6

About (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

(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 (PubChem CID 156812397) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156812397
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Name(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
SMILESCCOc1cc2cc(c1)-c1cnn3ccc(nc13)OC[C@@H]1C[C@@H](OCCOC)C(=O)N1CCN2
InChIInChI=1S/C24H29N5O5/c1-3-32-19-11-16-10-17(12-19)25-5-7-28-18(13-21(24(28)30)33-9-8-31-2)15-34-22-4-6-29-23(27-22)20(16)14-26-29/h4,6,10-12,14,18,21,25H,3,5,7-9,13,15H2,1-2H3/t18-,21+/m0/s1
InChIKeyNLONPYIYFYHFNI-GHTZIAJQSA-N
XLogP2.23
TPSA99.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-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)-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)-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)-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
(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
(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-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
14-oxa-7,11,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaene
CID 90451143
1-[3-(3-ethoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-methyl-2-methylidenepentan-1-one
CID 123857226
10-(3-cyclopropyloxiran-2-yl)-4-(methoxymethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene
CID 137127857

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc2cc(c1)-c1cnn3ccc(nc13)OC[C@@H]1C[C@@H](OCCOC)C(=O)N1CCN2.
What is the InChIKey of (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?
The InChIKey is NLONPYIYFYHFNI-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H29N5O5/c1-3-32-19-11-16-10-17(12-19)25-5-7-28-18(13-21(24(28)30)33-9-8-31-2)15-34-22-4-6-29-23(27-22)20(16)14-26-29/h4,6,10-12,14,18,21,25H,3,5,7-9,13,15H2,1-2H3/t18-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 467.53 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156812397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).