1-[5-[[(3S)-4-(cyclopentylmethyl)-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione

C23H32N6O2 — CID 165128311

IUPAC1-[5-[[(3S)-4-(cyclopentylmethyl)-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
SMILESC[C@H]1CN(Cc2ccn3ncc(N4CCC(=O)NC4=O)c3c2)CCN1CC1CCCC1
InChIInChI=1S/C23H32N6O2/c1-17-14-26(10-11-27(17)16-18-4-2-3-5-18)15-19-6-9-29-20(12-19)21(13-24-29)28-8-7-22(30)25-23(28)31/h6,9,12-13,17-18H,2-5,7-8,10-11,14-16H2,1H3,(H,25,30,31)/t17-/m0/s1
InChIKeyCTKJHNBZIZTWDN-KRWDZBQOSA-N
MW424.55 g/mol
LogP2.48
Rot. Bonds5

About 1-[5-[[(3S)-4-(cyclopentylmethyl)-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione

1-[5-[[(3S)-4-(cyclopentylmethyl)-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 165128311) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[5-[[(3S)-4-(cyclopentylmethyl)-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[5-[[(3S)-4-(cyclopentylmethyl)-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
PubChem CID165128311
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name1-[5-[[(3S)-4-(cyclopentylmethyl)-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
SMILESC[C@H]1CN(Cc2ccn3ncc(N4CCC(=O)NC4=O)c3c2)CCN1CC1CCCC1
InChIInChI=1S/C23H32N6O2/c1-17-14-26(10-11-27(17)16-18-4-2-3-5-18)15-19-6-9-29-20(12-19)21(13-24-29)28-8-7-22(30)25-23(28)31/h6,9,12-13,17-18H,2-5,7-8,10-11,14-16H2,1H3,(H,25,30,31)/t17-/m0/s1
InChIKeyCTKJHNBZIZTWDN-KRWDZBQOSA-N
XLogP2.48
TPSA73.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(3S)-4-(cyclopentylmethyl)-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[5-[[(3S)-4-(cyclopentylmethyl)-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione (CID 165128311) is 1-[5-[[(3S)-4-(cyclopentylmethyl)-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[5-[[(3S)-4-(cyclopentylmethyl)-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[5-[[(3S)-4-(cyclopentylmethyl)-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione is C[C@H]1CN(Cc2ccn3ncc(N4CCC(=O)NC4=O)c3c2)CCN1CC1CCCC1.
What is the InChIKey of 1-[5-[[(3S)-4-(cyclopentylmethyl)-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is CTKJHNBZIZTWDN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-17-14-26(10-11-27(17)16-18-4-2-3-5-18)15-19-6-9-29-20(12-19)21(13-24-29)28-8-7-22(30)25-23(28)31/h6,9,12-13,17-18H,2-5,7-8,10-11,14-16H2,1H3,(H,25,30,31)/t17-/m0/s1.
What are the key properties of 1-[5-[[(3S)-4-(cyclopentylmethyl)-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione?
1-[5-[[(3S)-4-(cyclopentylmethyl)-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 424.55 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(3S)-4-(cyclopentylmethyl)-3-methylpiperazin-1-yl]methyl]pyrazolo[1,5-a]pyridin-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 165128311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).