(3R)-2-[[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H30N4O3 — CID 26010587

IUPAC(3R)-2-[[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CN1Cc3ccccc3C[C@@H]1C(N)=O)C2=O
InChIInChI=1S/C22H30N4O3/c1-14-9-21(2,3)12-22(10-14)19(28)26(20(29)24-22)13-25-11-16-7-5-4-6-15(16)8-17(25)18(23)27/h4-7,14,17H,8-13H2,1-3H3,(H2,23,27)(H,24,29)/t14-,17-,22-/m1/s1
InChIKeyXKIHZHKJOJDMOT-UZSYQUHHSA-N
MW398.51 g/mol
LogP1.99
Rot. Bonds3

About (3R)-2-[[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-[[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 26010587) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (3R)-2-[[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID26010587
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(3R)-2-[[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CN1Cc3ccccc3C[C@@H]1C(N)=O)C2=O
InChIInChI=1S/C22H30N4O3/c1-14-9-21(2,3)12-22(10-14)19(28)26(20(29)24-22)13-25-11-16-7-5-4-6-15(16)8-17(25)18(23)27/h4-7,14,17H,8-13H2,1-3H3,(H2,23,27)(H,24,29)/t14-,17-,22-/m1/s1
InChIKeyXKIHZHKJOJDMOT-UZSYQUHHSA-N
XLogP1.99
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-2-[[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-2-[[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 26010587) is (3R)-2-[[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-2-[[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-2-[[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CN1Cc3ccccc3C[C@@H]1C(N)=O)C2=O.
What is the InChIKey of (3R)-2-[[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is XKIHZHKJOJDMOT-UZSYQUHHSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-14-9-21(2,3)12-22(10-14)19(28)26(20(29)24-22)13-25-11-16-7-5-4-6-15(16)8-17(25)18(23)27/h4-7,14,17H,8-13H2,1-3H3,(H2,23,27)(H,24,29)/t14-,17-,22-/m1/s1.
What are the key properties of (3R)-2-[[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-2-[[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 26010587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).