(9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

C21H29N5O2 — CID 24959088

IUPAC(9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCc1nn(C)c(C)c1CCC(C)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C21H29N5O2/c1-12(8-9-15-13(2)24-25(4)14(15)3)22-18-10-11-26-19-16(20(18)27)6-5-7-17(19)23-21(26)28/h5-7,12,18,20,22,27H,8-11H2,1-4H3,(H,23,28)/t12?,18-,20-/m1/s1
InChIKeyBNLBXHNIVFAZSB-WJTMUZSXSA-N
MW383.50 g/mol
LogP2.10
Rot. Bonds5

About (9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

(9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (PubChem CID 24959088) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is (9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.

Molecular Properties

Compound Name(9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
PubChem CID24959088
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name(9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCc1nn(C)c(C)c1CCC(C)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O
InChIInChI=1S/C21H29N5O2/c1-12(8-9-15-13(2)24-25(4)14(15)3)22-18-10-11-26-19-16(20(18)27)6-5-7-17(19)23-21(26)28/h5-7,12,18,20,22,27H,8-11H2,1-4H3,(H,23,28)/t12?,18-,20-/m1/s1
InChIKeyBNLBXHNIVFAZSB-WJTMUZSXSA-N
XLogP2.10
TPSA87.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The IUPAC name of (9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (CID 24959088) is (9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.
What is the SMILES notation for (9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The canonical SMILES for (9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is Cc1nn(C)c(C)c1CCC(C)N[C@@H]1CCn2c(=O)[nH]c3cccc(c32)[C@H]1O.
What is the InChIKey of (9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The InChIKey is BNLBXHNIVFAZSB-WJTMUZSXSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-12(8-9-15-13(2)24-25(4)14(15)3)22-18-10-11-26-19-16(20(18)27)6-5-7-17(19)23-21(26)28/h5-7,12,18,20,22,27H,8-11H2,1-4H3,(H,23,28)/t12?,18-,20-/m1/s1.
What are the key properties of (9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
(9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one has a molecular weight of 383.50 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R)-9-hydroxy-10-[4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is sourced from PubChem (CID 24959088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).