(5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C21H25N5O3 — CID 97360392

IUPAC(5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCN1CC[C@@]2(CN(c3ncccn3)CC23CCN(C(=O)c2ccco2)CC3)C1=O
InChIInChI=1S/C21H25N5O3/c1-24-10-7-21(18(24)28)15-26(19-22-8-3-9-23-19)14-20(21)5-11-25(12-6-20)17(27)16-4-2-13-29-16/h2-4,8-9,13H,5-7,10-12,14-15H2,1H3/t21-/m1/s1
InChIKeyLLJFVBGSCOXFLA-OAQYLSRUSA-N
MW395.46 g/mol
LogP1.66
Rot. Bonds2

About (5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

(5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97360392) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is (5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97360392
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name(5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCN1CC[C@@]2(CN(c3ncccn3)CC23CCN(C(=O)c2ccco2)CC3)C1=O
InChIInChI=1S/C21H25N5O3/c1-24-10-7-21(18(24)28)15-26(19-22-8-3-9-23-19)14-20(21)5-11-25(12-6-20)17(27)16-4-2-13-29-16/h2-4,8-9,13H,5-7,10-12,14-15H2,1H3/t21-/m1/s1
InChIKeyLLJFVBGSCOXFLA-OAQYLSRUSA-N
XLogP1.66
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

13-acetyl-9-(furan-2-carbonyl)-3-methyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131644960
(5R)-3-methyl-13-pyrimidin-2-yl-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360396
3-methyl-9-(pyridine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155841325
3-methyl-4-oxo-N-propan-2-yl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 131660778
(5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360415
13-acetyl-3-ethyl-9-(furan-2-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131656140
(5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360412
furan-2-yl-(2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 155842296
furan-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone
CID 97493640
3-methyl-9-[(5-methylthiophen-2-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155835384
(5R)-3-ethyl-9-(furan-2-carbonyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360616
furan-2-yl-(2-pyridin-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
CID 3233080

Frequently Asked Questions

What is the IUPAC name of (5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97360392) is (5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CN1CC[C@@]2(CN(c3ncccn3)CC23CCN(C(=O)c2ccco2)CC3)C1=O.
What is the InChIKey of (5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is LLJFVBGSCOXFLA-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-24-10-7-21(18(24)28)15-26(19-22-8-3-9-23-19)14-20(21)5-11-25(12-6-20)17(27)16-4-2-13-29-16/h2-4,8-9,13H,5-7,10-12,14-15H2,1H3/t21-/m1/s1.
What are the key properties of (5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 395.46 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-(furan-2-carbonyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97360392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).