(17R)-17-benzyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile

C32H25N5O3 — CID 15967429

IUPAC(17R)-17-benzyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile
SMILESN#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1cncn1C2
InChIInChI=1S/C32H25N5O3/c33-17-24-10-9-22-14-30(24)40-26-12-11-23-7-4-8-28(27(23)16-26)36-32(39)29(13-21-5-2-1-3-6-21)35-31(38)15-25-18-34-20-37(25)19-22/h1-12,14,16,18,20,29H,13,15,19H2,(H,35,38)(H,36,39)/t29-/m1/s1
InChIKeyQGCNWBQUPNGUPL-GDLZYMKVSA-N
MW527.58 g/mol
LogP4.97
Rot. Bonds2

About (17R)-17-benzyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile

(17R)-17-benzyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile (PubChem CID 15967429) has the molecular formula C32H25N5O3 and a molecular weight of 527.58 g/mol. Its IUPAC name is (17R)-17-benzyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile.

Molecular Properties

Compound Name(17R)-17-benzyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile
PubChem CID15967429
Molecular FormulaC32H25N5O3
Molecular Weight527.58 g/mol
Exact Mass527.20
IUPAC Name(17R)-17-benzyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile
SMILESN#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1cncn1C2
InChIInChI=1S/C32H25N5O3/c33-17-24-10-9-22-14-30(24)40-26-12-11-23-7-4-8-28(27(23)16-26)36-32(39)29(13-21-5-2-1-3-6-21)35-31(38)15-25-18-34-20-37(25)19-22/h1-12,14,16,18,20,29H,13,15,19H2,(H,35,38)(H,36,39)/t29-/m1/s1
InChIKeyQGCNWBQUPNGUPL-GDLZYMKVSA-N
XLogP4.97
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (17R)-17-benzyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile with MolForge

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Related Compounds

(6R)-27-oxo-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile
CID 9843867
(17R, 20R)-19,20,21,22-Tetrahydro-19-oxo-17H-15,-17:18,20-diethano-6,10:12,16-dimetheno-16H-imidazo[3,4-h][1,8,11,14]oxatriazacycloeicosine-9-carbonitrile
CID 9867098
(5R)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile
CID 10874250
(5S)-6-methyl-31-oxo-20-oxa-2,6,11,13-tetrazahexacyclo[19.6.2.12,5.115,19.09,13.024,28]hentriaconta-1(27),9,11,15(30),16,18,21(29),22,24(28),25-decaene-18-carbonitrile
CID 11016041
(20S)-19,20,21,22-Tetrahydro-19-oxo-5H-18,20-ethano-12,14-etheno-6,10-metheno-18H-benz(D)imidazo(4,3-K)(1,6,9,12)oxatriaza-cyclooctadecosine-9-carbonitrile
CID 23646577
(1R,5R)-30-oxo-19,24-dioxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-8,10,14(29),15,17,20(28),21,23(27)-octaene-17-carbonitrile
CID 9932974
(1R,5S)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-8,10,14(29),15,17,20(28),21,23(27)-octaene-17-carbonitrile
CID 11144668
(1R,5R)-30-Oxo-19-oxa-2,6,10,12-tetraazahexacyclo[18.6.2.1^{2,5}.1^{14,18}.0^{8,12}.0^{23,27}]triaconta-8,10,14(29),15,17,20(28),21,23(27)-octaene-17-carbonitrile (structural mix)
CID 11761968
(5S)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile
CID 9932679
(1R,5S)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile
CID 10884405
(1S,5S)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile
CID 10906012
(1S,5R)-29-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.5.2.12,5.114,18.08,12.023,26]nonacosa-8,10,14(28),15,17,20(27),21,23(26)-octaene-17-carbonitrile
CID 10928028

Frequently Asked Questions

What is the IUPAC name of (17R)-17-benzyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile?
The IUPAC name of (17R)-17-benzyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile (CID 15967429) is (17R)-17-benzyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile.
What is the SMILES notation for (17R)-17-benzyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile?
The canonical SMILES for (17R)-17-benzyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile is N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1cncn1C2.
What is the InChIKey of (17R)-17-benzyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile?
The InChIKey is QGCNWBQUPNGUPL-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H25N5O3/c33-17-24-10-9-22-14-30(24)40-26-12-11-23-7-4-8-28(27(23)16-26)36-32(39)29(13-21-5-2-1-3-6-21)35-31(38)15-25-18-34-20-37(25)19-22/h1-12,14,16,18,20,29H,13,15,19H2,(H,35,38)(H,36,39)/t29-/m1/s1.
What are the key properties of (17R)-17-benzyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile?
(17R)-17-benzyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile has a molecular weight of 527.58 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-benzyl-15,18-dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile is sourced from PubChem (CID 15967429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).