17-(triazol-2-yl)-1,20-diazapentacyclo[18.3.2.12,6.15,9.114,18]octacosa-2(28),3,5,7,9(27),14(26),15,17-octaen-19-one

C28H29N5O — CID 44574257

IUPAC17-(triazol-2-yl)-1,20-diazapentacyclo[18.3.2.12,6.15,9.114,18]octacosa-2(28),3,5,7,9(27),14(26),15,17-octaen-19-one
SMILESO=C1c2cc(ccc2-n2nccn2)CCCCc2ccc3cc(ccc3c2)N2CCCN1CC2
InChIInChI=1S/C28H29N5O/c34-28-26-19-22(7-11-27(26)33-29-12-13-30-33)5-2-1-4-21-6-8-24-20-25(10-9-23(24)18-21)31-14-3-15-32(28)17-16-31/h6-13,18-20H,1-5,14-17H2
InChIKeySZUIDOQANHQPGL-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.65
Rot. Bonds1

About 17-(triazol-2-yl)-1,20-diazapentacyclo[18.3.2.12,6.15,9.114,18]octacosa-2(28),3,5,7,9(27),14(26),15,17-octaen-19-one

17-(triazol-2-yl)-1,20-diazapentacyclo[18.3.2.12,6.15,9.114,18]octacosa-2(28),3,5,7,9(27),14(26),15,17-octaen-19-one (PubChem CID 44574257) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 17-(triazol-2-yl)-1,20-diazapentacyclo[18.3.2.12,6.15,9.114,18]octacosa-2(28),3,5,7,9(27),14(26),15,17-octaen-19-one.

Molecular Properties

Compound Name17-(triazol-2-yl)-1,20-diazapentacyclo[18.3.2.12,6.15,9.114,18]octacosa-2(28),3,5,7,9(27),14(26),15,17-octaen-19-one
PubChem CID44574257
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name17-(triazol-2-yl)-1,20-diazapentacyclo[18.3.2.12,6.15,9.114,18]octacosa-2(28),3,5,7,9(27),14(26),15,17-octaen-19-one
SMILESO=C1c2cc(ccc2-n2nccn2)CCCCc2ccc3cc(ccc3c2)N2CCCN1CC2
InChIInChI=1S/C28H29N5O/c34-28-26-19-22(7-11-27(26)33-29-12-13-30-33)5-2-1-4-21-6-8-24-20-25(10-9-23(24)18-21)31-14-3-15-32(28)17-16-31/h6-13,18-20H,1-5,14-17H2
InChIKeySZUIDOQANHQPGL-UHFFFAOYSA-N
XLogP4.65
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 17-(triazol-2-yl)-1,20-diazapentacyclo[18.3.2.12,6.15,9.114,18]octacosa-2(28),3,5,7,9(27),14(26),15,17-octaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(triazol-2-yl)-1,20-diazapentacyclo[18.3.2.12,6.15,9.114,18]octacosa-2(28),3,5,7,9(27),14(26),15,17-octaen-19-one?
The IUPAC name of 17-(triazol-2-yl)-1,20-diazapentacyclo[18.3.2.12,6.15,9.114,18]octacosa-2(28),3,5,7,9(27),14(26),15,17-octaen-19-one (CID 44574257) is 17-(triazol-2-yl)-1,20-diazapentacyclo[18.3.2.12,6.15,9.114,18]octacosa-2(28),3,5,7,9(27),14(26),15,17-octaen-19-one.
What is the SMILES notation for 17-(triazol-2-yl)-1,20-diazapentacyclo[18.3.2.12,6.15,9.114,18]octacosa-2(28),3,5,7,9(27),14(26),15,17-octaen-19-one?
The canonical SMILES for 17-(triazol-2-yl)-1,20-diazapentacyclo[18.3.2.12,6.15,9.114,18]octacosa-2(28),3,5,7,9(27),14(26),15,17-octaen-19-one is O=C1c2cc(ccc2-n2nccn2)CCCCc2ccc3cc(ccc3c2)N2CCCN1CC2.
What is the InChIKey of 17-(triazol-2-yl)-1,20-diazapentacyclo[18.3.2.12,6.15,9.114,18]octacosa-2(28),3,5,7,9(27),14(26),15,17-octaen-19-one?
The InChIKey is SZUIDOQANHQPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c34-28-26-19-22(7-11-27(26)33-29-12-13-30-33)5-2-1-4-21-6-8-24-20-25(10-9-23(24)18-21)31-14-3-15-32(28)17-16-31/h6-13,18-20H,1-5,14-17H2.
What are the key properties of 17-(triazol-2-yl)-1,20-diazapentacyclo[18.3.2.12,6.15,9.114,18]octacosa-2(28),3,5,7,9(27),14(26),15,17-octaen-19-one?
17-(triazol-2-yl)-1,20-diazapentacyclo[18.3.2.12,6.15,9.114,18]octacosa-2(28),3,5,7,9(27),14(26),15,17-octaen-19-one has a molecular weight of 451.57 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(triazol-2-yl)-1,20-diazapentacyclo[18.3.2.12,6.15,9.114,18]octacosa-2(28),3,5,7,9(27),14(26),15,17-octaen-19-one is sourced from PubChem (CID 44574257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).