(3R)-2-(cyclopropanecarbonyl)-8-[(1-propan-2-ylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C20H30N4O3 — CID 95881007

IUPAC(3R)-2-(cyclopropanecarbonyl)-8-[(1-propan-2-ylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)n1ccnc1CN1CCC2(CC1)C[C@H](C(=O)O)N(C(=O)C1CC1)C2
InChIInChI=1S/C20H30N4O3/c1-14(2)23-10-7-21-17(23)12-22-8-5-20(6-9-22)11-16(19(26)27)24(13-20)18(25)15-3-4-15/h7,10,14-16H,3-6,8-9,11-13H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeySAEMDLDTPXPYMT-MRXNPFEDSA-N
MW374.49 g/mol
LogP2.14
Rot. Bonds5

About (3R)-2-(cyclopropanecarbonyl)-8-[(1-propan-2-ylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-2-(cyclopropanecarbonyl)-8-[(1-propan-2-ylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95881007) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is (3R)-2-(cyclopropanecarbonyl)-8-[(1-propan-2-ylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(cyclopropanecarbonyl)-8-[(1-propan-2-ylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95881007
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name(3R)-2-(cyclopropanecarbonyl)-8-[(1-propan-2-ylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)n1ccnc1CN1CCC2(CC1)C[C@H](C(=O)O)N(C(=O)C1CC1)C2
InChIInChI=1S/C20H30N4O3/c1-14(2)23-10-7-21-17(23)12-22-8-5-20(6-9-22)11-16(19(26)27)24(13-20)18(25)15-3-4-15/h7,10,14-16H,3-6,8-9,11-13H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeySAEMDLDTPXPYMT-MRXNPFEDSA-N
XLogP2.14
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-(cyclopropanecarbonyl)-8-[(1-propan-2-ylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-2-(cyclopropanecarbonyl)-8-[(1-propan-2-ylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95881007) is (3R)-2-(cyclopropanecarbonyl)-8-[(1-propan-2-ylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(cyclopropanecarbonyl)-8-[(1-propan-2-ylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-2-(cyclopropanecarbonyl)-8-[(1-propan-2-ylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(C)n1ccnc1CN1CCC2(CC1)C[C@H](C(=O)O)N(C(=O)C1CC1)C2.
What is the InChIKey of (3R)-2-(cyclopropanecarbonyl)-8-[(1-propan-2-ylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is SAEMDLDTPXPYMT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-14(2)23-10-7-21-17(23)12-22-8-5-20(6-9-22)11-16(19(26)27)24(13-20)18(25)15-3-4-15/h7,10,14-16H,3-6,8-9,11-13H2,1-2H3,(H,26,27)/t16-/m1/s1.
What are the key properties of (3R)-2-(cyclopropanecarbonyl)-8-[(1-propan-2-ylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3R)-2-(cyclopropanecarbonyl)-8-[(1-propan-2-ylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 374.49 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(cyclopropanecarbonyl)-8-[(1-propan-2-ylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95881007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).