(5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide

C25H31N5O3 — CID 97410326

IUPAC(5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
SMILESCOc1cccc(NC(=O)N2CCC3(CC2)CN(Cc2cccnc2)C[C@@]32CCNC2=O)c1
InChIInChI=1S/C25H31N5O3/c1-33-21-6-2-5-20(14-21)28-23(32)30-12-8-24(9-13-30)17-29(16-19-4-3-10-26-15-19)18-25(24)7-11-27-22(25)31/h2-6,10,14-15H,7-9,11-13,16-18H2,1H3,(H,27,31)(H,28,32)/t25-/m1/s1
InChIKeyVXCKAZKUQPRRQT-RUZDIDTESA-N
MW449.56 g/mol
LogP2.73
Rot. Bonds4

About (5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide

(5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide (PubChem CID 97410326) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is (5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide.

Molecular Properties

Compound Name(5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
PubChem CID97410326
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name(5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
SMILESCOc1cccc(NC(=O)N2CCC3(CC2)CN(Cc2cccnc2)C[C@@]32CCNC2=O)c1
InChIInChI=1S/C25H31N5O3/c1-33-21-6-2-5-20(14-21)28-23(32)30-12-8-24(9-13-30)17-29(16-19-4-3-10-26-15-19)18-25(24)7-11-27-22(25)31/h2-6,10,14-15H,7-9,11-13,16-18H2,1H3,(H,27,31)(H,28,32)/t25-/m1/s1
InChIKeyVXCKAZKUQPRRQT-RUZDIDTESA-N
XLogP2.73
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-13-(pyridin-3-ylmethyl)-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360383
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
(5S)-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360382
13-(pyridin-3-ylmethyl)-9-(thiophene-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131646298
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
N-(3-chlorophenyl)-4-oxo-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 134073383
N-phenyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane-7-carboxamide
CID 97392794
N-benzyl-13-(2-methoxyethyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 134076964
N-(3-methoxyphenyl)-2,8-diazaspiro[4.5]decane-8-carboxamide;hydrochloride
CID 169490453
13-acetyl-N-(3-methoxyphenyl)-3-methyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 131644903
N-(3-chloro-4-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108509
9-(2-methoxyacetyl)-3-methyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134077063

Frequently Asked Questions

What is the IUPAC name of (5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide?
The IUPAC name of (5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide (CID 97410326) is (5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide.
What is the SMILES notation for (5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide?
The canonical SMILES for (5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide is COc1cccc(NC(=O)N2CCC3(CC2)CN(Cc2cccnc2)C[C@@]32CCNC2=O)c1.
What is the InChIKey of (5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide?
The InChIKey is VXCKAZKUQPRRQT-RUZDIDTESA-N. The full InChI is InChI=1S/C25H31N5O3/c1-33-21-6-2-5-20(14-21)28-23(32)30-12-8-24(9-13-30)17-29(16-19-4-3-10-26-15-19)18-25(24)7-11-27-22(25)31/h2-6,10,14-15H,7-9,11-13,16-18H2,1H3,(H,27,31)(H,28,32)/t25-/m1/s1.
What are the key properties of (5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide?
(5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(3-methoxyphenyl)-4-oxo-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide is sourced from PubChem (CID 97410326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).