8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-prop-2-enyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide

C22H28N6O5 — CID 121352321

IUPAC8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-prop-2-enyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
SMILESC=CCNC(=O)C1C=CC2=C(N1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)C1CCN2C1
InChIInChI=1S/C22H28N6O5/c1-2-7-24-21(31)17-3-4-18-20(25-17)28(14-6-9-27(18)11-14)22(32)26-19-10-16(5-8-23-19)33-13-15(30)12-29/h2-5,8,10,14-15,17,25,29-30H,1,6-7,9,11-13H2,(H,24,31)(H,23,26,32)/t14?,15-,17?/m1/s1
InChIKeyQTTUOCPTTMWSOG-ISXOHVOVSA-N
MW456.50 g/mol
LogP-0.27
Rot. Bonds8

About 8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-prop-2-enyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide

8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-prop-2-enyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide (PubChem CID 121352321) has the molecular formula C22H28N6O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-prop-2-enyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-prop-2-enyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
PubChem CID121352321
Molecular FormulaC22H28N6O5
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-prop-2-enyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide
SMILESC=CCNC(=O)C1C=CC2=C(N1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)C1CCN2C1
InChIInChI=1S/C22H28N6O5/c1-2-7-24-21(31)17-3-4-18-20(25-17)28(14-6-9-27(18)11-14)22(32)26-19-10-16(5-8-23-19)33-13-15(30)12-29/h2-5,8,10,14-15,17,25,29-30H,1,6-7,9,11-13H2,(H,24,31)(H,23,26,32)/t14?,15-,17?/m1/s1
InChIKeyQTTUOCPTTMWSOG-ISXOHVOVSA-N
XLogP-0.27
TPSA139.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-prop-2-enyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The IUPAC name of 8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-prop-2-enyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide (CID 121352321) is 8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-prop-2-enyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide.
What is the SMILES notation for 8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-prop-2-enyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The canonical SMILES for 8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-prop-2-enyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide is C=CCNC(=O)C1C=CC2=C(N1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)C1CCN2C1.
What is the InChIKey of 8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-prop-2-enyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
The InChIKey is QTTUOCPTTMWSOG-ISXOHVOVSA-N. The full InChI is InChI=1S/C22H28N6O5/c1-2-7-24-21(31)17-3-4-18-20(25-17)28(14-6-9-27(18)11-14)22(32)26-19-10-16(5-8-23-19)33-13-15(30)12-29/h2-5,8,10,14-15,17,25,29-30H,1,6-7,9,11-13H2,(H,24,31)(H,23,26,32)/t14?,15-,17?/m1/s1.
What are the key properties of 8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-prop-2-enyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide?
8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-prop-2-enyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide has a molecular weight of 456.50 g/mol, XLogP of -0.27, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-N-prop-2-enyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-5,8-dicarboxamide is sourced from PubChem (CID 121352321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).