4-(cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile

C27H27N5O2 — CID 18536130

IUPAC4-(cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile
SMILESN#Cc1ccc2cc1Oc1ccc(CC3CC3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIInChI=1S/C27H27N5O2/c28-12-22-4-3-20-10-26(22)34-25-6-5-21(9-19-1-2-19)23(11-25)15-31-8-7-30(17-27(31)33)16-24-13-29-18-32(24)14-20/h3-6,10-11,13,18-19H,1-2,7-9,14-17H2
InChIKeyMFPPMKRAKTUYMX-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.71
Rot. Bonds2

About 4-(cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile

4-(cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile (PubChem CID 18536130) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile
PubChem CID18536130
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name4-(cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile
SMILESN#Cc1ccc2cc1Oc1ccc(CC3CC3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIInChI=1S/C27H27N5O2/c28-12-22-4-3-20-10-26(22)34-25-6-5-21(9-19-1-2-19)23(11-25)15-31-8-7-30(17-27(31)33)16-24-13-29-18-32(24)14-20/h3-6,10-11,13,18-19H,1-2,7-9,14-17H2
InChIKeyMFPPMKRAKTUYMX-UHFFFAOYSA-N
XLogP3.71
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile?
The IUPAC name of 4-(cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile (CID 18536130) is 4-(cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile.
What is the SMILES notation for 4-(cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile?
The canonical SMILES for 4-(cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile is N#Cc1ccc2cc1Oc1ccc(CC3CC3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2.
What is the InChIKey of 4-(cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile?
The InChIKey is MFPPMKRAKTUYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c28-12-22-4-3-20-10-26(22)34-25-6-5-21(9-19-1-2-19)23(11-25)15-31-8-7-30(17-27(31)33)16-24-13-29-18-32(24)14-20/h3-6,10-11,13,18-19H,1-2,7-9,14-17H2.
What are the key properties of 4-(cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile?
4-(cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile has a molecular weight of 453.55 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile is sourced from PubChem (CID 18536130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).