(10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione

C22H27ClN4O4 — CID 139478314

IUPAC(10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
SMILESCC(C)Oc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)N(CCCO)C(=O)[C@H]1CCCN21
InChIInChI=1S/C22H27ClN4O4/c1-14(2)31-22-24-19-18(27(22)13-15-6-8-16(23)9-7-15)21(30)26(11-4-12-28)20(29)17-5-3-10-25(17)19/h6-9,14,17,28H,3-5,10-13H2,1-2H3/t17-/m1/s1
InChIKeyWIGKOBHJULXDSA-QGZVFWFLSA-N
MW446.94 g/mol
LogP2.71
Rot. Bonds7

About (10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione

(10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione (PubChem CID 139478314) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is (10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione.

Molecular Properties

Compound Name(10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
PubChem CID139478314
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC Name(10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione
SMILESCC(C)Oc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)N(CCCO)C(=O)[C@H]1CCCN21
InChIInChI=1S/C22H27ClN4O4/c1-14(2)31-22-24-19-18(27(22)13-15-6-8-16(23)9-7-15)21(30)26(11-4-12-28)20(29)17-5-3-10-25(17)19/h6-9,14,17,28H,3-5,10-13H2,1-2H3/t17-/m1/s1
InChIKeyWIGKOBHJULXDSA-QGZVFWFLSA-N
XLogP2.71
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione?
The IUPAC name of (10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione (CID 139478314) is (10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione.
What is the SMILES notation for (10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione?
The canonical SMILES for (10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione is CC(C)Oc1nc2c(n1Cc1ccc(Cl)cc1)C(=O)N(CCCO)C(=O)[C@H]1CCCN21.
What is the InChIKey of (10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione?
The InChIKey is WIGKOBHJULXDSA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c1-14(2)31-22-24-19-18(27(22)13-15-6-8-16(23)9-7-15)21(30)26(11-4-12-28)20(29)17-5-3-10-25(17)19/h6-9,14,17,28H,3-5,10-13H2,1-2H3/t17-/m1/s1.
What are the key properties of (10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione?
(10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione has a molecular weight of 446.94 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-5-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-4-propan-2-yloxy-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione is sourced from PubChem (CID 139478314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).