(9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

C21H26N4O2 — CID 59755820

IUPAC(9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESC[C@H](CCc1ccc(N)cc1)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C21H26N4O2/c1-13(5-6-14-7-9-15(22)10-8-14)23-18-11-12-25-19-16(20(18)26)3-2-4-17(19)24-21(25)27/h2-4,7-10,13,18,20,23,26H,5-6,11-12,22H2,1H3,(H,24,27)/t13-,18-,20-/m1/s1
InChIKeyTVCHIHZNYHSHJK-CFSSXQINSA-N
MW366.47 g/mol
LogP2.33
Rot. Bonds5

About (9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

(9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (PubChem CID 59755820) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.

Molecular Properties

Compound Name(9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
PubChem CID59755820
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESC[C@H](CCc1ccc(N)cc1)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C21H26N4O2/c1-13(5-6-14-7-9-15(22)10-8-14)23-18-11-12-25-19-16(20(18)26)3-2-4-17(19)24-21(25)27/h2-4,7-10,13,18,20,23,26H,5-6,11-12,22H2,1H3,(H,24,27)/t13-,18-,20-/m1/s1
InChIKeyTVCHIHZNYHSHJK-CFSSXQINSA-N
XLogP2.33
TPSA96.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The IUPAC name of (9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (CID 59755820) is (9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.
What is the SMILES notation for (9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The canonical SMILES for (9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is C[C@H](CCc1ccc(N)cc1)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O.
What is the InChIKey of (9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The InChIKey is TVCHIHZNYHSHJK-CFSSXQINSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-13(5-6-14-7-9-15(22)10-8-14)23-18-11-12-25-19-16(20(18)26)3-2-4-17(19)24-21(25)27/h2-4,7-10,13,18,20,23,26H,5-6,11-12,22H2,1H3,(H,24,27)/t13-,18-,20-/m1/s1.
What are the key properties of (9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
(9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one has a molecular weight of 366.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is sourced from PubChem (CID 59755820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).