(1R,11R)-10,18-dihydroxy-5-oxo-12-(2-phenylethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide

C28H27N3O4 — CID 126489824

IUPAC(1R,11R)-10,18-dihydroxy-5-oxo-12-(2-phenylethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
SMILESNC(=O)c1cc2c([nH]c1=O)C[C@@]13CC4(CN(CCc5ccccc5)[C@H]4C1(O)C2)c1ccc(O)cc13
InChIInChI=1S/C28H27N3O4/c29-23(33)19-10-17-12-28(35)25-26(15-31(25)9-8-16-4-2-1-3-5-16)14-27(28,13-22(17)30-24(19)34)21-11-18(32)6-7-20(21)26/h1-7,10-11,25,32,35H,8-9,12-15H2,(H2,29,33)(H,30,34)/t25-,26?,27+,28?/m1/s1
InChIKeyHRYVFZQHKQCPPV-PXIZKRJNSA-N
MW469.54 g/mol
LogP1.53
Rot. Bonds4

About (1R,11R)-10,18-dihydroxy-5-oxo-12-(2-phenylethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide

(1R,11R)-10,18-dihydroxy-5-oxo-12-(2-phenylethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide (PubChem CID 126489824) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is (1R,11R)-10,18-dihydroxy-5-oxo-12-(2-phenylethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide.

Molecular Properties

Compound Name(1R,11R)-10,18-dihydroxy-5-oxo-12-(2-phenylethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
PubChem CID126489824
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name(1R,11R)-10,18-dihydroxy-5-oxo-12-(2-phenylethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
SMILESNC(=O)c1cc2c([nH]c1=O)C[C@@]13CC4(CN(CCc5ccccc5)[C@H]4C1(O)C2)c1ccc(O)cc13
InChIInChI=1S/C28H27N3O4/c29-23(33)19-10-17-12-28(35)25-26(15-31(25)9-8-16-4-2-1-3-5-16)14-27(28,13-22(17)30-24(19)34)21-11-18(32)6-7-20(21)26/h1-7,10-11,25,32,35H,8-9,12-15H2,(H2,29,33)(H,30,34)/t25-,26?,27+,28?/m1/s1
InChIKeyHRYVFZQHKQCPPV-PXIZKRJNSA-N
XLogP1.53
TPSA119.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,11R)-10,18-dihydroxy-5-oxo-12-(2-phenylethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,11R)-10,18-dihydroxy-5-oxo-12-(2-phenylethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?
The IUPAC name of (1R,11R)-10,18-dihydroxy-5-oxo-12-(2-phenylethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide (CID 126489824) is (1R,11R)-10,18-dihydroxy-5-oxo-12-(2-phenylethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide.
What is the SMILES notation for (1R,11R)-10,18-dihydroxy-5-oxo-12-(2-phenylethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?
The canonical SMILES for (1R,11R)-10,18-dihydroxy-5-oxo-12-(2-phenylethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide is NC(=O)c1cc2c([nH]c1=O)C[C@@]13CC4(CN(CCc5ccccc5)[C@H]4C1(O)C2)c1ccc(O)cc13.
What is the InChIKey of (1R,11R)-10,18-dihydroxy-5-oxo-12-(2-phenylethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?
The InChIKey is HRYVFZQHKQCPPV-PXIZKRJNSA-N. The full InChI is InChI=1S/C28H27N3O4/c29-23(33)19-10-17-12-28(35)25-26(15-31(25)9-8-16-4-2-1-3-5-16)14-27(28,13-22(17)30-24(19)34)21-11-18(32)6-7-20(21)26/h1-7,10-11,25,32,35H,8-9,12-15H2,(H2,29,33)(H,30,34)/t25-,26?,27+,28?/m1/s1.
What are the key properties of (1R,11R)-10,18-dihydroxy-5-oxo-12-(2-phenylethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?
(1R,11R)-10,18-dihydroxy-5-oxo-12-(2-phenylethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 1.53, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-10,18-dihydroxy-5-oxo-12-(2-phenylethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide is sourced from PubChem (CID 126489824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).