(5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C19H31N5O3S — CID 97360560

IUPAC(5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@@]2(CN(S(C)(=O)=O)CC23CCN(Cc2cnn(C)c2)CC3)C1=O
InChIInChI=1S/C19H31N5O3S/c1-4-23-10-7-19(17(23)25)15-24(28(3,26)27)14-18(19)5-8-22(9-6-18)13-16-11-20-21(2)12-16/h11-12H,4-10,13-15H2,1-3H3/t19-/m1/s1
InChIKeySQIXYWVUXDHDKW-LJQANCHMSA-N
MW409.56 g/mol
LogP0.52
Rot. Bonds4

About (5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

(5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97360560) has the molecular formula C19H31N5O3S and a molecular weight of 409.56 g/mol. Its IUPAC name is (5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97360560
Molecular FormulaC19H31N5O3S
Molecular Weight409.56 g/mol
Exact Mass409.21
IUPAC Name(5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@@]2(CN(S(C)(=O)=O)CC23CCN(Cc2cnn(C)c2)CC3)C1=O
InChIInChI=1S/C19H31N5O3S/c1-4-23-10-7-19(17(23)25)15-24(28(3,26)27)14-18(19)5-8-22(9-6-18)13-16-11-20-21(2)12-16/h11-12H,4-10,13-15H2,1-3H3/t19-/m1/s1
InChIKeySQIXYWVUXDHDKW-LJQANCHMSA-N
XLogP0.52
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360469
3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 133137182
(5R)-3-ethyl-13-methylsulfonyl-9-(thiophen-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360558
(5R)-3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360452
3-ethyl-13-methylsulfonyl-9-(thiophen-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131650834
(5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360551
(5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360590
(5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97385128
(5R)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97385129
3-ethyl-13-methylsulfonyl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155873431
2-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 98895009
9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079098

Frequently Asked Questions

What is the IUPAC name of (5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97360560) is (5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCN1CC[C@@]2(CN(S(C)(=O)=O)CC23CCN(Cc2cnn(C)c2)CC3)C1=O.
What is the InChIKey of (5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is SQIXYWVUXDHDKW-LJQANCHMSA-N. The full InChI is InChI=1S/C19H31N5O3S/c1-4-23-10-7-19(17(23)25)15-24(28(3,26)27)14-18(19)5-8-22(9-6-18)13-16-11-20-21(2)12-16/h11-12H,4-10,13-15H2,1-3H3/t19-/m1/s1.
What are the key properties of (5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 409.56 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97360560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).