13-(4-methylphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine

C27H24N2O — CID 66573526

IUPAC13-(4-methylphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine
SMILESCc1ccc(C2c3ccc4ccccc4c3Oc3nc4c(c(N)c32)CCCC4)cc1
InChIInChI=1S/C27H24N2O/c1-16-10-12-18(13-11-16)23-21-15-14-17-6-2-3-7-19(17)26(21)30-27-24(23)25(28)20-8-4-5-9-22(20)29-27/h2-3,6-7,10-15,23H,4-5,8-9H2,1H3,(H2,28,29)
InChIKeyNOYFWGHMIIUBCE-UHFFFAOYSA-N
MW392.50 g/mol
LogP6.29
Rot. Bonds1

About 13-(4-methylphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine

13-(4-methylphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine (PubChem CID 66573526) has the molecular formula C27H24N2O and a molecular weight of 392.50 g/mol. Its IUPAC name is 13-(4-methylphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine.

Molecular Properties

Compound Name13-(4-methylphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine
PubChem CID66573526
Molecular FormulaC27H24N2O
Molecular Weight392.50 g/mol
Exact Mass392.19
IUPAC Name13-(4-methylphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine
SMILESCc1ccc(C2c3ccc4ccccc4c3Oc3nc4c(c(N)c32)CCCC4)cc1
InChIInChI=1S/C27H24N2O/c1-16-10-12-18(13-11-16)23-21-15-14-17-6-2-3-7-19(17)26(21)30-27-24(23)25(28)20-8-4-5-9-22(20)29-27/h2-3,6-7,10-15,23H,4-5,8-9H2,1H3,(H2,28,29)
InChIKeyNOYFWGHMIIUBCE-UHFFFAOYSA-N
XLogP6.29
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 13-(4-methylphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-methylphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine?
The IUPAC name of 13-(4-methylphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine (CID 66573526) is 13-(4-methylphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine.
What is the SMILES notation for 13-(4-methylphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine?
The canonical SMILES for 13-(4-methylphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine is Cc1ccc(C2c3ccc4ccccc4c3Oc3nc4c(c(N)c32)CCCC4)cc1.
What is the InChIKey of 13-(4-methylphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine?
The InChIKey is NOYFWGHMIIUBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O/c1-16-10-12-18(13-11-16)23-21-15-14-17-6-2-3-7-19(17)26(21)30-27-24(23)25(28)20-8-4-5-9-22(20)29-27/h2-3,6-7,10-15,23H,4-5,8-9H2,1H3,(H2,28,29).
What are the key properties of 13-(4-methylphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine?
13-(4-methylphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine has a molecular weight of 392.50 g/mol, XLogP of 6.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-methylphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine is sourced from PubChem (CID 66573526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).