(4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene

C36H36N4 — CID 10994977

IUPAC(4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene
SMILESC1=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(c3cccccc2-3)/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc/1c1cccccc2-1
InChIInChI=1S/C36H36N4/c1-3-11-29-25-19-26(30(29)12-4-1)22-38-34-16-8-10-18-36(34)40-24-28-20-27(31-13-5-2-6-14-32(28)31)23-39-35-17-9-7-15-33(35)37-21-25/h1-6,11-14,19-24,33-36H,7-10,15-18H2/b37-21+,38-22+,39-23+,40-24+/t33-,34-,35-,36-/m1/s1
InChIKeyQZBVKLBRQYAKOZ-GTAGPPIUSA-N
MW524.71 g/mol
LogP7.91
Rot. Bonds

About (4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene

(4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene (PubChem CID 10994977) has the molecular formula C36H36N4 and a molecular weight of 524.71 g/mol. Its IUPAC name is (4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene.

Molecular Properties

Compound Name(4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene
PubChem CID10994977
Molecular FormulaC36H36N4
Molecular Weight524.71 g/mol
Exact Mass524.29
IUPAC Name(4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene
SMILESC1=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(c3cccccc2-3)/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc/1c1cccccc2-1
InChIInChI=1S/C36H36N4/c1-3-11-29-25-19-26(30(29)12-4-1)22-38-34-16-8-10-18-36(34)40-24-28-20-27(31-13-5-2-6-14-32(28)31)23-39-35-17-9-7-15-33(35)37-21-25/h1-6,11-14,19-24,33-36H,7-10,15-18H2/b37-21+,38-22+,39-23+,40-24+/t33-,34-,35-,36-/m1/s1
InChIKeyQZBVKLBRQYAKOZ-GTAGPPIUSA-N
XLogP7.91
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene?
The IUPAC name of (4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene (CID 10994977) is (4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene.
What is the SMILES notation for (4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene?
The canonical SMILES for (4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene is C1=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(c3cccccc2-3)/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc/1c1cccccc2-1.
What is the InChIKey of (4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene?
The InChIKey is QZBVKLBRQYAKOZ-GTAGPPIUSA-N. The full InChI is InChI=1S/C36H36N4/c1-3-11-29-25-19-26(30(29)12-4-1)22-38-34-16-8-10-18-36(34)40-24-28-20-27(31-13-5-2-6-14-32(28)31)23-39-35-17-9-7-15-33(35)37-21-25/h1-6,11-14,19-24,33-36H,7-10,15-18H2/b37-21+,38-22+,39-23+,40-24+/t33-,34-,35-,36-/m1/s1.
What are the key properties of (4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene?
(4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene has a molecular weight of 524.71 g/mol, XLogP of 7.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9R,23R,28R)-3,10,22,29-tetrazaheptacyclo[29.7.1.112,20.04,9.013,19.023,28.032,38]tetraconta-1(39),2,10,12(40),13,15,17,19,21,29,31,33,35,37-tetradecaene is sourced from PubChem (CID 10994977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).