6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide

C22H29ClN6O4 — CID 89128490

IUPAC6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCc1nccnc1NCCN1CC[C@@H](CNC(=O)c2cc(N)c(Cl)c3c2OCCO3)C(O)C1
InChIInChI=1S/C22H29ClN6O4/c1-13-21(26-4-3-25-13)27-5-7-29-6-2-14(17(30)12-29)11-28-22(31)15-10-16(24)18(23)20-19(15)32-8-9-33-20/h3-4,10,14,17,30H,2,5-9,11-12,24H2,1H3,(H,26,27)(H,28,31)/t14-,17?/m0/s1
InChIKeySVVPBIKJGOJILI-MBIQTGHCSA-N
MW476.97 g/mol
LogP1.32
Rot. Bonds7

About 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide

6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide (PubChem CID 89128490) has the molecular formula C22H29ClN6O4 and a molecular weight of 476.97 g/mol. Its IUPAC name is 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

Molecular Properties

Compound Name6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
PubChem CID89128490
Molecular FormulaC22H29ClN6O4
Molecular Weight476.97 g/mol
Exact Mass476.19
IUPAC Name6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCc1nccnc1NCCN1CC[C@@H](CNC(=O)c2cc(N)c(Cl)c3c2OCCO3)C(O)C1
InChIInChI=1S/C22H29ClN6O4/c1-13-21(26-4-3-25-13)27-5-7-29-6-2-14(17(30)12-29)11-28-22(31)15-10-16(24)18(23)20-19(15)32-8-9-33-20/h3-4,10,14,17,30H,2,5-9,11-12,24H2,1H3,(H,26,27)(H,28,31)/t14-,17?/m0/s1
InChIKeySVVPBIKJGOJILI-MBIQTGHCSA-N
XLogP1.32
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The IUPAC name of 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide (CID 89128490) is 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide.
What is the SMILES notation for 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The canonical SMILES for 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide is Cc1nccnc1NCCN1CC[C@@H](CNC(=O)c2cc(N)c(Cl)c3c2OCCO3)C(O)C1.
What is the InChIKey of 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The InChIKey is SVVPBIKJGOJILI-MBIQTGHCSA-N. The full InChI is InChI=1S/C22H29ClN6O4/c1-13-21(26-4-3-25-13)27-5-7-29-6-2-14(17(30)12-29)11-28-22(31)15-10-16(24)18(23)20-19(15)32-8-9-33-20/h3-4,10,14,17,30H,2,5-9,11-12,24H2,1H3,(H,26,27)(H,28,31)/t14-,17?/m0/s1.
What are the key properties of 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide has a molecular weight of 476.97 g/mol, XLogP of 1.32, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-chloro-N-[[(4S)-3-hydroxy-1-[2-[(3-methylpyrazin-2-yl)amino]ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide is sourced from PubChem (CID 89128490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).