(5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C22H31N7O — CID 97360469

IUPAC(5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@]2(CN(c3ncccn3)CC23CCN(Cc2cnn(C)c2)CC3)C1=O
InChIInChI=1S/C22H31N7O/c1-3-28-12-7-22(19(28)30)17-29(20-23-8-4-9-24-20)16-21(22)5-10-27(11-6-21)15-18-13-25-26(2)14-18/h4,8-9,13-14H,3,5-7,10-12,15-17H2,1-2H3/t22-/m0/s1
InChIKeyOOFRCPWQYGLOJH-QFIPXVFZSA-N
MW409.54 g/mol
LogP1.55
Rot. Bonds4

About (5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

(5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97360469) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is (5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97360469
Molecular FormulaC22H31N7O
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC Name(5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@]2(CN(c3ncccn3)CC23CCN(Cc2cnn(C)c2)CC3)C1=O
InChIInChI=1S/C22H31N7O/c1-3-28-12-7-22(19(28)30)17-29(20-23-8-4-9-24-20)16-21(22)5-10-27(11-6-21)15-18-13-25-26(2)14-18/h4,8-9,13-14H,3,5-7,10-12,15-17H2,1-2H3/t22-/m0/s1
InChIKeyOOFRCPWQYGLOJH-QFIPXVFZSA-N
XLogP1.55
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one with MolForge

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Related Compounds

(5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360560
(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-pyrimidin-2-yl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 171673167
(5R)-9-ethylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360415
(5R)-9-(cyclopropylmethyl)-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360412
2-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 98895009
3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131671135
(5S)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360499
(5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360516
(5S)-3-ethyl-N,N-dimethyl-4-oxo-9-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide
CID 97360613
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (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) is (5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCN1CC[C@]2(CN(c3ncccn3)CC23CCN(Cc2cnn(C)c2)CC3)C1=O.
What is the InChIKey of (5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is OOFRCPWQYGLOJH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31N7O/c1-3-28-12-7-22(19(28)30)17-29(20-23-8-4-9-24-20)16-21(22)5-10-27(11-6-21)15-18-13-25-26(2)14-18/h4,8-9,13-14H,3,5-7,10-12,15-17H2,1-2H3/t22-/m0/s1.
What are the key properties of (5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 409.54 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97360469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).