(5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C22H31N5O2 — CID 97360383

IUPAC(5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESO=C(N1CCCC1)N1CCC2(CC1)CN(Cc1cccnc1)C[C@@]21CCNC1=O
InChIInChI=1S/C22H31N5O2/c28-19-22(5-9-24-19)17-25(15-18-4-3-8-23-14-18)16-21(22)6-12-27(13-7-21)20(29)26-10-1-2-11-26/h3-4,8,14H,1-2,5-7,9-13,15-17H2,(H,24,28)/t22-/m1/s1
InChIKeyCQDUSVVLHYBQGG-JOCHJYFZSA-N
MW397.52 g/mol
LogP1.70
Rot. Bonds2

About (5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

(5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97360383) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97360383
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name(5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESO=C(N1CCCC1)N1CCC2(CC1)CN(Cc1cccnc1)C[C@@]21CCNC1=O
InChIInChI=1S/C22H31N5O2/c28-19-22(5-9-24-19)17-25(15-18-4-3-8-23-14-18)16-21(22)6-12-27(13-7-21)20(29)26-10-1-2-11-26/h3-4,8,14H,1-2,5-7,9-13,15-17H2,(H,24,28)/t22-/m1/s1
InChIKeyCQDUSVVLHYBQGG-JOCHJYFZSA-N
XLogP1.70
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131646298
(5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360382
4-oxo-N-propan-2-yl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 171692682
(5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 97410326
9-(4-propylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
CID 171694576
[7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone
CID 97392828
9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134077063
morpholin-4-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97449404
(5R)-3-ethyl-9-(2-ethylbutanoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97439954
13-(2-methylpropyl)-9-(2-phenylacetyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134077098
3-ethyl-9-(2-methylbenzoyl)-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131642701
(5R)-3-ethyl-9-ethylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360516

Frequently Asked Questions

What is the IUPAC name of (5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97360383) is (5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is O=C(N1CCCC1)N1CCC2(CC1)CN(Cc1cccnc1)C[C@@]21CCNC1=O.
What is the InChIKey of (5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is CQDUSVVLHYBQGG-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H31N5O2/c28-19-22(5-9-24-19)17-25(15-18-4-3-8-23-14-18)16-21(22)6-12-27(13-7-21)20(29)26-10-1-2-11-26/h3-4,8,14H,1-2,5-7,9-13,15-17H2,(H,24,28)/t22-/m1/s1.
What are the key properties of (5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 397.52 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97360383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).