N-[2-[3-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]butanamide

C27H39N5O — CID 98132249

IUPACN-[2-[3-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]butanamide
SMILESCCCC(=O)NCCn1nc(C2CCN(CC3=CC[C@H]4C[C@H]3C4(C)C)CC2)c2cccnc21
InChIInChI=1S/C27H39N5O/c1-4-6-24(33)28-13-16-32-26-22(7-5-12-29-26)25(30-32)19-10-14-31(15-11-19)18-20-8-9-21-17-23(20)27(21,2)3/h5,7-8,12,19,21,23H,4,6,9-11,13-18H2,1-3H3,(H,28,33)/t21-,23+/m0/s1
InChIKeyJZXTUCFMIZXHCX-JTHBVZDNSA-N
MW449.64 g/mol
LogP4.52
Rot. Bonds8

About N-[2-[3-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]butanamide

N-[2-[3-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]butanamide (PubChem CID 98132249) has the molecular formula C27H39N5O and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[2-[3-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]butanamide.

Molecular Properties

Compound NameN-[2-[3-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]butanamide
PubChem CID98132249
Molecular FormulaC27H39N5O
Molecular Weight449.64 g/mol
Exact Mass449.32
IUPAC NameN-[2-[3-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]butanamide
SMILESCCCC(=O)NCCn1nc(C2CCN(CC3=CC[C@H]4C[C@H]3C4(C)C)CC2)c2cccnc21
InChIInChI=1S/C27H39N5O/c1-4-6-24(33)28-13-16-32-26-22(7-5-12-29-26)25(30-32)19-10-14-31(15-11-19)18-20-8-9-21-17-23(20)27(21,2)3/h5,7-8,12,19,21,23H,4,6,9-11,13-18H2,1-3H3,(H,28,33)/t21-,23+/m0/s1
InChIKeyJZXTUCFMIZXHCX-JTHBVZDNSA-N
XLogP4.52
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-[3-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]butanamide?
The IUPAC name of N-[2-[3-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]butanamide (CID 98132249) is N-[2-[3-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]butanamide.
What is the SMILES notation for N-[2-[3-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]butanamide?
The canonical SMILES for N-[2-[3-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]butanamide is CCCC(=O)NCCn1nc(C2CCN(CC3=CC[C@H]4C[C@H]3C4(C)C)CC2)c2cccnc21.
What is the InChIKey of N-[2-[3-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]butanamide?
The InChIKey is JZXTUCFMIZXHCX-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H39N5O/c1-4-6-24(33)28-13-16-32-26-22(7-5-12-29-26)25(30-32)19-10-14-31(15-11-19)18-20-8-9-21-17-23(20)27(21,2)3/h5,7-8,12,19,21,23H,4,6,9-11,13-18H2,1-3H3,(H,28,33)/t21-,23+/m0/s1.
What are the key properties of N-[2-[3-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]butanamide?
N-[2-[3-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]butanamide has a molecular weight of 449.64 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]butanamide is sourced from PubChem (CID 98132249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).