N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide

C26H31N5O3 — CID 169189638

IUPACN-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCC[C@@H]1Oc2ccc(CN3CCN(c4ccc(C(=O)NC56CC(C5)C6)nc4)CC3)cc2NC1=O
InChIInChI=1S/C26H31N5O3/c1-2-22-25(33)28-21-11-17(3-6-23(21)34-22)16-30-7-9-31(10-8-30)19-4-5-20(27-15-19)24(32)29-26-12-18(13-26)14-26/h3-6,11,15,18,22H,2,7-10,12-14,16H2,1H3,(H,28,33)(H,29,32)/t18?,22-,26?/m0/s1
InChIKeyYAIALNVNLKWBDU-ZRTADFRUSA-N
MW461.57 g/mol
LogP2.80
Rot. Bonds6

About N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide

N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 169189638) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID169189638
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCC[C@@H]1Oc2ccc(CN3CCN(c4ccc(C(=O)NC56CC(C5)C6)nc4)CC3)cc2NC1=O
InChIInChI=1S/C26H31N5O3/c1-2-22-25(33)28-21-11-17(3-6-23(21)34-22)16-30-7-9-31(10-8-30)19-4-5-20(27-15-19)24(32)29-26-12-18(13-26)14-26/h3-6,11,15,18,22H,2,7-10,12-14,16H2,1H3,(H,28,33)(H,29,32)/t18?,22-,26?/m0/s1
InChIKeyYAIALNVNLKWBDU-ZRTADFRUSA-N
XLogP2.80
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 169189638) is N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide is CC[C@@H]1Oc2ccc(CN3CCN(c4ccc(C(=O)NC56CC(C5)C6)nc4)CC3)cc2NC1=O.
What is the InChIKey of N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is YAIALNVNLKWBDU-ZRTADFRUSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-2-22-25(33)28-21-11-17(3-6-23(21)34-22)16-30-7-9-31(10-8-30)19-4-5-20(27-15-19)24(32)29-26-12-18(13-26)14-26/h3-6,11,15,18,22H,2,7-10,12-14,16H2,1H3,(H,28,33)(H,29,32)/t18?,22-,26?/m0/s1.
What are the key properties of N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 169189638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).