(1S,2S,13S,21R)-22-(cyclopropylmethyl)-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)-heptaen-2-ol

C26H26N2O2 — CID 6331694

IUPAC(1S,2S,13S,21R)-22-(cyclopropylmethyl)-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)-heptaen-2-ol
SMILESO[C@@]12Cc3c([nH]c4ccccc34)[C@H]3Oc4cccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C26H26N2O2/c29-26-13-18-17-5-1-2-6-19(17)27-23(18)24-25(26)10-11-28(14-15-8-9-15)21(26)12-16-4-3-7-20(30-24)22(16)25/h1-7,15,21,24,27,29H,8-14H2/t21-,24-,25+,26-/m1/s1
InChIKeyBNDYELSFPYVIDT-ATPOPXNDSA-N
MW398.51 g/mol
LogP3.87
Rot. Bonds2

About (1S,2S,13S,21R)-22-(cyclopropylmethyl)-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)-heptaen-2-ol

(1S,2S,13S,21R)-22-(cyclopropylmethyl)-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)-heptaen-2-ol (PubChem CID 6331694) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is (1S,2S,13S,21R)-22-(cyclopropylmethyl)-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)-heptaen-2-ol.

Molecular Properties

Compound Name(1S,2S,13S,21R)-22-(cyclopropylmethyl)-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)-heptaen-2-ol
PubChem CID6331694
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name(1S,2S,13S,21R)-22-(cyclopropylmethyl)-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)-heptaen-2-ol
SMILESO[C@@]12Cc3c([nH]c4ccccc34)[C@H]3Oc4cccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C26H26N2O2/c29-26-13-18-17-5-1-2-6-19(17)27-23(18)24-25(26)10-11-28(14-15-8-9-15)21(26)12-16-4-3-7-20(30-24)22(16)25/h1-7,15,21,24,27,29H,8-14H2/t21-,24-,25+,26-/m1/s1
InChIKeyBNDYELSFPYVIDT-ATPOPXNDSA-N
XLogP3.87
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,13S,21R)-22-(cyclopropylmethyl)-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)-heptaen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,13S,21R)-22-(cyclopropylmethyl)-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)-heptaen-2-ol?
The IUPAC name of (1S,2S,13S,21R)-22-(cyclopropylmethyl)-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)-heptaen-2-ol (CID 6331694) is (1S,2S,13S,21R)-22-(cyclopropylmethyl)-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)-heptaen-2-ol.
What is the SMILES notation for (1S,2S,13S,21R)-22-(cyclopropylmethyl)-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)-heptaen-2-ol?
The canonical SMILES for (1S,2S,13S,21R)-22-(cyclopropylmethyl)-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)-heptaen-2-ol is O[C@@]12Cc3c([nH]c4ccccc34)[C@H]3Oc4cccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.
What is the InChIKey of (1S,2S,13S,21R)-22-(cyclopropylmethyl)-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)-heptaen-2-ol?
The InChIKey is BNDYELSFPYVIDT-ATPOPXNDSA-N. The full InChI is InChI=1S/C26H26N2O2/c29-26-13-18-17-5-1-2-6-19(17)27-23(18)24-25(26)10-11-28(14-15-8-9-15)21(26)12-16-4-3-7-20(30-24)22(16)25/h1-7,15,21,24,27,29H,8-14H2/t21-,24-,25+,26-/m1/s1.
What are the key properties of (1S,2S,13S,21R)-22-(cyclopropylmethyl)-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)-heptaen-2-ol?
(1S,2S,13S,21R)-22-(cyclopropylmethyl)-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)-heptaen-2-ol has a molecular weight of 398.51 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13S,21R)-22-(cyclopropylmethyl)-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)-heptaen-2-ol is sourced from PubChem (CID 6331694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).