(4R,9R,18R,23R,32R,37R)-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(43),2,10,12,14,16,24,26(46),27,29(45),30,38,40(44),41,47-pentadecaene

C42H48N6 — CID 10770370

IUPAC(4R,9R,18R,23R,32R,37R)-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(43),2,10,12,14,16,24,26(46),27,29(45),30,38,40(44),41,47-pentadecaene
SMILESC1=N\[C@@H]2CCCC[C@H]2/N=C/c2ccc(cc2)/C=N\[C@@H]2CCCC[C@H]2/N=C/c2ccc(cc2)/C=N/[C@@H]2CCCC[C@H]2/N=C/c2ccc/1cc2
InChIInChI=1S/C42H48N6/c1-2-8-38-37(7-1)43-25-31-13-15-33(16-14-31)27-45-39-9-3-4-10-40(39)47-29-35-21-23-36(24-22-35)30-48-42-12-6-5-11-41(42)46-28-34-19-17-32(18-20-34)26-44-38/h13-30,37-42H,1-12H2/b43-25-,44-26+,45-27+,46-28-,47-29+,48-30+/t37-,38-,39-,40-,41-,42-/m1/s1
InChIKeyAUGUBIDKXUONSG-CCLMINIRSA-N
MW636.89 g/mol
LogP8.55
Rot. Bonds

About (4R,9R,18R,23R,32R,37R)-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(43),2,10,12,14,16,24,26(46),27,29(45),30,38,40(44),41,47-pentadecaene

(4R,9R,18R,23R,32R,37R)-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(43),2,10,12,14,16,24,26(46),27,29(45),30,38,40(44),41,47-pentadecaene (PubChem CID 10770370) has the molecular formula C42H48N6 and a molecular weight of 636.89 g/mol. Its IUPAC name is (4R,9R,18R,23R,32R,37R)-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(43),2,10,12,14,16,24,26(46),27,29(45),30,38,40(44),41,47-pentadecaene.

Molecular Properties

Compound Name(4R,9R,18R,23R,32R,37R)-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(43),2,10,12,14,16,24,26(46),27,29(45),30,38,40(44),41,47-pentadecaene
PubChem CID10770370
Molecular FormulaC42H48N6
Molecular Weight636.89 g/mol
Exact Mass636.39
IUPAC Name(4R,9R,18R,23R,32R,37R)-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(43),2,10,12,14,16,24,26(46),27,29(45),30,38,40(44),41,47-pentadecaene
SMILESC1=N\[C@@H]2CCCC[C@H]2/N=C/c2ccc(cc2)/C=N\[C@@H]2CCCC[C@H]2/N=C/c2ccc(cc2)/C=N/[C@@H]2CCCC[C@H]2/N=C/c2ccc/1cc2
InChIInChI=1S/C42H48N6/c1-2-8-38-37(7-1)43-25-31-13-15-33(16-14-31)27-45-39-9-3-4-10-40(39)47-29-35-21-23-36(24-22-35)30-48-42-12-6-5-11-41(42)46-28-34-19-17-32(18-20-34)26-44-38/h13-30,37-42H,1-12H2/b43-25-,44-26+,45-27+,46-28-,47-29+,48-30+/t37-,38-,39-,40-,41-,42-/m1/s1
InChIKeyAUGUBIDKXUONSG-CCLMINIRSA-N
XLogP8.55
TPSA74.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.89
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R,9R,18R,23R,32R,37R)-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(43),2,10,12,14,16,24,26(46),27,29(45),30,38,40(44),41,47-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,9R,18R,23R,32R,37R)-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(43),2,10,12,14,16,24,26(46),27,29(45),30,38,40(44),41,47-pentadecaene?
The IUPAC name of (4R,9R,18R,23R,32R,37R)-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(43),2,10,12,14,16,24,26(46),27,29(45),30,38,40(44),41,47-pentadecaene (CID 10770370) is (4R,9R,18R,23R,32R,37R)-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(43),2,10,12,14,16,24,26(46),27,29(45),30,38,40(44),41,47-pentadecaene.
What is the SMILES notation for (4R,9R,18R,23R,32R,37R)-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(43),2,10,12,14,16,24,26(46),27,29(45),30,38,40(44),41,47-pentadecaene?
The canonical SMILES for (4R,9R,18R,23R,32R,37R)-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(43),2,10,12,14,16,24,26(46),27,29(45),30,38,40(44),41,47-pentadecaene is C1=N\[C@@H]2CCCC[C@H]2/N=C/c2ccc(cc2)/C=N\[C@@H]2CCCC[C@H]2/N=C/c2ccc(cc2)/C=N/[C@@H]2CCCC[C@H]2/N=C/c2ccc/1cc2.
What is the InChIKey of (4R,9R,18R,23R,32R,37R)-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(43),2,10,12,14,16,24,26(46),27,29(45),30,38,40(44),41,47-pentadecaene?
The InChIKey is AUGUBIDKXUONSG-CCLMINIRSA-N. The full InChI is InChI=1S/C42H48N6/c1-2-8-38-37(7-1)43-25-31-13-15-33(16-14-31)27-45-39-9-3-4-10-40(39)47-29-35-21-23-36(24-22-35)30-48-42-12-6-5-11-41(42)46-28-34-19-17-32(18-20-34)26-44-38/h13-30,37-42H,1-12H2/b43-25-,44-26+,45-27+,46-28-,47-29+,48-30+/t37-,38-,39-,40-,41-,42-/m1/s1.
What are the key properties of (4R,9R,18R,23R,32R,37R)-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(43),2,10,12,14,16,24,26(46),27,29(45),30,38,40(44),41,47-pentadecaene?
(4R,9R,18R,23R,32R,37R)-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(43),2,10,12,14,16,24,26(46),27,29(45),30,38,40(44),41,47-pentadecaene has a molecular weight of 636.89 g/mol, XLogP of 8.55, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9R,18R,23R,32R,37R)-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1(43),2,10,12,14,16,24,26(46),27,29(45),30,38,40(44),41,47-pentadecaene is sourced from PubChem (CID 10770370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).