(3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C23H39N5O3 — CID 69413193

IUPAC(3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(C(C)c1c(C)n[nH]c1C)CC2
InChIInChI=1S/C23H39N5O3/c1-7-8-11-28-21(30)19(20(29)14(2)3)24-22(31)23(28)9-12-27(13-10-23)17(6)18-15(4)25-26-16(18)5/h14,17,19-20,29H,7-13H2,1-6H3,(H,24,31)(H,25,26)/t17?,19-,20-/m1/s1
InChIKeyDIPQJECRTXNXOR-IPNZSQQUSA-N
MW433.60 g/mol
LogP2.07
Rot. Bonds7

About (3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 69413193) has the molecular formula C23H39N5O3 and a molecular weight of 433.60 g/mol. Its IUPAC name is (3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID69413193
Molecular FormulaC23H39N5O3
Molecular Weight433.60 g/mol
Exact Mass433.31
IUPAC Name(3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(C(C)c1c(C)n[nH]c1C)CC2
InChIInChI=1S/C23H39N5O3/c1-7-8-11-28-21(30)19(20(29)14(2)3)24-22(31)23(28)9-12-27(13-10-23)17(6)18-15(4)25-26-16(18)5/h14,17,19-20,29H,7-13H2,1-6H3,(H,24,31)(H,25,26)/t17?,19-,20-/m1/s1
InChIKeyDIPQJECRTXNXOR-IPNZSQQUSA-N
XLogP2.07
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 69413193) is (3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(C(C)c1c(C)n[nH]c1C)CC2.
What is the InChIKey of (3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is DIPQJECRTXNXOR-IPNZSQQUSA-N. The full InChI is InChI=1S/C23H39N5O3/c1-7-8-11-28-21(30)19(20(29)14(2)3)24-22(31)23(28)9-12-27(13-10-23)17(6)18-15(4)25-26-16(18)5/h14,17,19-20,29H,7-13H2,1-6H3,(H,24,31)(H,25,26)/t17?,19-,20-/m1/s1.
What are the key properties of (3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 433.60 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-butyl-9-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[(1R)-1-hydroxy-2-methylpropyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 69413193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).