(1S,2R,3S,4S,5R,6R,7R,10S,11S,12S,13R,14R,15S,16R)-19,21-dimethoxy-5,12-dipyridin-2-yl-18,20,30,31-tetrazadecacyclo[14.6.6.25,12.13,14.17,10.02,15.04,13.06,11.017,22.023,28]dotriaconta-8,17(22),18,20,23,25,27,30-octaene

C40H36N6O2 — CID 177428993

IUPAC(1S,2R,3S,4S,5R,6R,7R,10S,11S,12S,13R,14R,15S,16R)-19,21-dimethoxy-5,12-dipyridin-2-yl-18,20,30,31-tetrazadecacyclo[14.6.6.25,12.13,14.17,10.02,15.04,13.06,11.017,22.023,28]dotriaconta-8,17(22),18,20,23,25,27,30-octaene
SMILESCOc1nc(OC)c2c(n1)[C@H]1c3ccccc3[C@@H]2[C@@H]2[C@@H]3C[C@H]([C@H]12)[C@@H]1[C@H]3[C@]2(c3ccccn3)N=N[C@@]1(c1ccccn1)[C@@H]1[C@H]2[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C40H36N6O2/c1-47-37-31-27-21-9-3-4-10-22(21)30(36(31)43-38(44-37)48-2)29-24-18-23(28(27)29)34-35(24)40(26-12-6-8-16-42-26)33-20-14-13-19(17-20)32(33)39(34,45-46-40)25-11-5-7-15-41-25/h3-16,19-20,23-24,27-30,32-35H,17-18H2,1-2H3/t19-,20+,23-,24+,27+,28-,29-,30-,32+,33-,34-,35+,39+,40-/m0/s1
InChIKeyNJSWJIOQHNNAGT-IFEVKQNNSA-N
MW632.77 g/mol
LogP6.70
Rot. Bonds4

About (1S,2R,3S,4S,5R,6R,7R,10S,11S,12S,13R,14R,15S,16R)-19,21-dimethoxy-5,12-dipyridin-2-yl-18,20,30,31-tetrazadecacyclo[14.6.6.25,12.13,14.17,10.02,15.04,13.06,11.017,22.023,28]dotriaconta-8,17(22),18,20,23,25,27,30-octaene

(1S,2R,3S,4S,5R,6R,7R,10S,11S,12S,13R,14R,15S,16R)-19,21-dimethoxy-5,12-dipyridin-2-yl-18,20,30,31-tetrazadecacyclo[14.6.6.25,12.13,14.17,10.02,15.04,13.06,11.017,22.023,28]dotriaconta-8,17(22),18,20,23,25,27,30-octaene (PubChem CID 177428993) has the molecular formula C40H36N6O2 and a molecular weight of 632.77 g/mol. Its IUPAC name is (1S,2R,3S,4S,5R,6R,7R,10S,11S,12S,13R,14R,15S,16R)-19,21-dimethoxy-5,12-dipyridin-2-yl-18,20,30,31-tetrazadecacyclo[14.6.6.25,12.13,14.17,10.02,15.04,13.06,11.017,22.023,28]dotriaconta-8,17(22),18,20,23,25,27,30-octaene.

Molecular Properties

Compound Name(1S,2R,3S,4S,5R,6R,7R,10S,11S,12S,13R,14R,15S,16R)-19,21-dimethoxy-5,12-dipyridin-2-yl-18,20,30,31-tetrazadecacyclo[14.6.6.25,12.13,14.17,10.02,15.04,13.06,11.017,22.023,28]dotriaconta-8,17(22),18,20,23,25,27,30-octaene
PubChem CID177428993
Molecular FormulaC40H36N6O2
Molecular Weight632.77 g/mol
Exact Mass632.29
IUPAC Name(1S,2R,3S,4S,5R,6R,7R,10S,11S,12S,13R,14R,15S,16R)-19,21-dimethoxy-5,12-dipyridin-2-yl-18,20,30,31-tetrazadecacyclo[14.6.6.25,12.13,14.17,10.02,15.04,13.06,11.017,22.023,28]dotriaconta-8,17(22),18,20,23,25,27,30-octaene
SMILESCOc1nc(OC)c2c(n1)[C@H]1c3ccccc3[C@@H]2[C@@H]2[C@@H]3C[C@H]([C@H]12)[C@@H]1[C@H]3[C@]2(c3ccccn3)N=N[C@@]1(c1ccccn1)[C@@H]1[C@H]2[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C40H36N6O2/c1-47-37-31-27-21-9-3-4-10-22(21)30(36(31)43-38(44-37)48-2)29-24-18-23(28(27)29)34-35(24)40(26-12-6-8-16-42-26)33-20-14-13-19(17-20)32(33)39(34,45-46-40)25-11-5-7-15-41-25/h3-16,19-20,23-24,27-30,32-35H,17-18H2,1-2H3/t19-,20+,23-,24+,27+,28-,29-,30-,32+,33-,34-,35+,39+,40-/m0/s1
InChIKeyNJSWJIOQHNNAGT-IFEVKQNNSA-N
XLogP6.70
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4S,5R,6R,7R,10S,11S,12S,13R,14R,15S,16R)-19,21-dimethoxy-5,12-dipyridin-2-yl-18,20,30,31-tetrazadecacyclo[14.6.6.25,12.13,14.17,10.02,15.04,13.06,11.017,22.023,28]dotriaconta-8,17(22),18,20,23,25,27,30-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,5R,6R,7R,10S,11S,12S,13R,14R,15S,16R)-19,21-dimethoxy-5,12-dipyridin-2-yl-18,20,30,31-tetrazadecacyclo[14.6.6.25,12.13,14.17,10.02,15.04,13.06,11.017,22.023,28]dotriaconta-8,17(22),18,20,23,25,27,30-octaene?
The IUPAC name of (1S,2R,3S,4S,5R,6R,7R,10S,11S,12S,13R,14R,15S,16R)-19,21-dimethoxy-5,12-dipyridin-2-yl-18,20,30,31-tetrazadecacyclo[14.6.6.25,12.13,14.17,10.02,15.04,13.06,11.017,22.023,28]dotriaconta-8,17(22),18,20,23,25,27,30-octaene (CID 177428993) is (1S,2R,3S,4S,5R,6R,7R,10S,11S,12S,13R,14R,15S,16R)-19,21-dimethoxy-5,12-dipyridin-2-yl-18,20,30,31-tetrazadecacyclo[14.6.6.25,12.13,14.17,10.02,15.04,13.06,11.017,22.023,28]dotriaconta-8,17(22),18,20,23,25,27,30-octaene.
What is the SMILES notation for (1S,2R,3S,4S,5R,6R,7R,10S,11S,12S,13R,14R,15S,16R)-19,21-dimethoxy-5,12-dipyridin-2-yl-18,20,30,31-tetrazadecacyclo[14.6.6.25,12.13,14.17,10.02,15.04,13.06,11.017,22.023,28]dotriaconta-8,17(22),18,20,23,25,27,30-octaene?
The canonical SMILES for (1S,2R,3S,4S,5R,6R,7R,10S,11S,12S,13R,14R,15S,16R)-19,21-dimethoxy-5,12-dipyridin-2-yl-18,20,30,31-tetrazadecacyclo[14.6.6.25,12.13,14.17,10.02,15.04,13.06,11.017,22.023,28]dotriaconta-8,17(22),18,20,23,25,27,30-octaene is COc1nc(OC)c2c(n1)[C@H]1c3ccccc3[C@@H]2[C@@H]2[C@@H]3C[C@H]([C@H]12)[C@@H]1[C@H]3[C@]2(c3ccccn3)N=N[C@@]1(c1ccccn1)[C@@H]1[C@H]2[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2R,3S,4S,5R,6R,7R,10S,11S,12S,13R,14R,15S,16R)-19,21-dimethoxy-5,12-dipyridin-2-yl-18,20,30,31-tetrazadecacyclo[14.6.6.25,12.13,14.17,10.02,15.04,13.06,11.017,22.023,28]dotriaconta-8,17(22),18,20,23,25,27,30-octaene?
The InChIKey is NJSWJIOQHNNAGT-IFEVKQNNSA-N. The full InChI is InChI=1S/C40H36N6O2/c1-47-37-31-27-21-9-3-4-10-22(21)30(36(31)43-38(44-37)48-2)29-24-18-23(28(27)29)34-35(24)40(26-12-6-8-16-42-26)33-20-14-13-19(17-20)32(33)39(34,45-46-40)25-11-5-7-15-41-25/h3-16,19-20,23-24,27-30,32-35H,17-18H2,1-2H3/t19-,20+,23-,24+,27+,28-,29-,30-,32+,33-,34-,35+,39+,40-/m0/s1.
What are the key properties of (1S,2R,3S,4S,5R,6R,7R,10S,11S,12S,13R,14R,15S,16R)-19,21-dimethoxy-5,12-dipyridin-2-yl-18,20,30,31-tetrazadecacyclo[14.6.6.25,12.13,14.17,10.02,15.04,13.06,11.017,22.023,28]dotriaconta-8,17(22),18,20,23,25,27,30-octaene?
(1S,2R,3S,4S,5R,6R,7R,10S,11S,12S,13R,14R,15S,16R)-19,21-dimethoxy-5,12-dipyridin-2-yl-18,20,30,31-tetrazadecacyclo[14.6.6.25,12.13,14.17,10.02,15.04,13.06,11.017,22.023,28]dotriaconta-8,17(22),18,20,23,25,27,30-octaene has a molecular weight of 632.77 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,5R,6R,7R,10S,11S,12S,13R,14R,15S,16R)-19,21-dimethoxy-5,12-dipyridin-2-yl-18,20,30,31-tetrazadecacyclo[14.6.6.25,12.13,14.17,10.02,15.04,13.06,11.017,22.023,28]dotriaconta-8,17(22),18,20,23,25,27,30-octaene is sourced from PubChem (CID 177428993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).