(1S,2S,13R,21R)-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochloride

C23H23ClN2O3 — CID 45263653

IUPAC(1S,2S,13R,21R)-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochloride
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.Cl
InChIInChI=1S/C23H22N2O3.ClH/c1-25-9-8-22-18-12-6-7-16(26)20(18)28-21(22)19-14(11-23(22,27)17(25)10-12)13-4-2-3-5-15(13)24-19;/h2-7,17,21,24,26-27H,8-11H2,1H3;1H/t17-,21+,22+,23-;/m1./s1
InChIKeyBZGIIOKMFOWBDH-NWKBEHDCSA-N
MW410.90 g/mol
LogP3.21
Rot. Bonds

About (1S,2S,13R,21R)-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochloride

(1S,2S,13R,21R)-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochloride (PubChem CID 45263653) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is (1S,2S,13R,21R)-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochloride.

Molecular Properties

Compound Name(1S,2S,13R,21R)-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochloride
PubChem CID45263653
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Name(1S,2S,13R,21R)-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochloride
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.Cl
InChIInChI=1S/C23H22N2O3.ClH/c1-25-9-8-22-18-12-6-7-16(26)20(18)28-21(22)19-14(11-23(22,27)17(25)10-12)13-4-2-3-5-15(13)24-19;/h2-7,17,21,24,26-27H,8-11H2,1H3;1H/t17-,21+,22+,23-;/m1./s1
InChIKeyBZGIIOKMFOWBDH-NWKBEHDCSA-N
XLogP3.21
TPSA68.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,2S,13R,21R)-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,21R)-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochloride?
The IUPAC name of (1S,2S,13R,21R)-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochloride (CID 45263653) is (1S,2S,13R,21R)-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochloride.
What is the SMILES notation for (1S,2S,13R,21R)-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochloride?
The canonical SMILES for (1S,2S,13R,21R)-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochloride is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.Cl.
What is the InChIKey of (1S,2S,13R,21R)-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochloride?
The InChIKey is BZGIIOKMFOWBDH-NWKBEHDCSA-N. The full InChI is InChI=1S/C23H22N2O3.ClH/c1-25-9-8-22-18-12-6-7-16(26)20(18)28-21(22)19-14(11-23(22,27)17(25)10-12)13-4-2-3-5-15(13)24-19;/h2-7,17,21,24,26-27H,8-11H2,1H3;1H/t17-,21+,22+,23-;/m1./s1.
What are the key properties of (1S,2S,13R,21R)-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochloride?
(1S,2S,13R,21R)-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochloride has a molecular weight of 410.90 g/mol, XLogP of 3.21, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13R,21R)-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol;hydrochloride is sourced from PubChem (CID 45263653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).