(5S)-7,31-dioxo-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

C27H21N5O3 — CID 11145028

IUPAC(5S)-7,31-dioxo-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
SMILESN#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NC(=O)Cc3cncn3C2)C1=O
InChIInChI=1S/C27H21N5O3/c28-13-19-5-4-17-10-25(19)35-21-7-6-18-2-1-3-24(22(18)12-21)32-9-8-23(27(32)34)30-26(33)11-20-14-29-16-31(20)15-17/h1-7,10,12,14,16,23H,8-9,11,15H2,(H,30,33)/t23-/m0/s1
InChIKeyRBZQXEMPWMGPEK-QHCPKHFHSA-N
MW463.50 g/mol
LogP3.53
Rot. Bonds

About (5S)-7,31-dioxo-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

(5S)-7,31-dioxo-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 (PubChem CID 11145028) has the molecular formula C27H21N5O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is (5S)-7,31-dioxo-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.

Molecular Properties

Compound Name(5S)-7,31-dioxo-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
PubChem CID11145028
Molecular FormulaC27H21N5O3
Molecular Weight463.50 g/mol
Exact Mass463.16
IUPAC Name(5S)-7,31-dioxo-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
SMILESN#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NC(=O)Cc3cncn3C2)C1=O
InChIInChI=1S/C27H21N5O3/c28-13-19-5-4-17-10-25(19)35-21-7-6-18-2-1-3-24(22(18)12-21)32-9-8-23(27(32)34)30-26(33)11-20-14-29-16-31(20)15-17/h1-7,10,12,14,16,23H,8-9,11,15H2,(H,30,33)/t23-/m0/s1
InChIKeyRBZQXEMPWMGPEK-QHCPKHFHSA-N
XLogP3.53
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-7,31-dioxo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-7,31-dioxo-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?
The IUPAC name of (5S)-7,31-dioxo-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 11145028) is (5S)-7,31-dioxo-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.
What is the SMILES notation for (5S)-7,31-dioxo-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?
The canonical SMILES for (5S)-7,31-dioxo-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 is N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CC[C@H](NC(=O)Cc3cncn3C2)C1=O.
What is the InChIKey of (5S)-7,31-dioxo-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?
The InChIKey is RBZQXEMPWMGPEK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H21N5O3/c28-13-19-5-4-17-10-25(19)35-21-7-6-18-2-1-3-24(22(18)12-21)32-9-8-23(27(32)34)30-26(33)11-20-14-29-16-31(20)15-17/h1-7,10,12,14,16,23H,8-9,11,15H2,(H,30,33)/t23-/m0/s1.
What are the key properties of (5S)-7,31-dioxo-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?
(5S)-7,31-dioxo-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 has a molecular weight of 463.50 g/mol, XLogP of 3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7,31-dioxo-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 is sourced from PubChem (CID 11145028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).