methyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate

C22H24N6O5 — CID 139780491

IUPACmethyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate
SMILESCCCc1c(OCc2ccnc(NC=C(C(=O)OC)c3nn[nH]n3)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H24N6O5/c1-4-5-16-18(7-6-15(13(2)29)20(16)30)33-12-14-8-9-23-19(10-14)24-11-17(22(31)32-3)21-25-27-28-26-21/h6-11,30H,4-5,12H2,1-3H3,(H,23,24)(H,25,26,27,28)
InChIKeyGXQWEDZGCMQVHX-UHFFFAOYSA-N
MW452.47 g/mol
LogP2.66
Rot. Bonds10

About methyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate

methyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate (PubChem CID 139780491) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is methyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate
PubChem CID139780491
Molecular FormulaC22H24N6O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Namemethyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate
SMILESCCCc1c(OCc2ccnc(NC=C(C(=O)OC)c3nn[nH]n3)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C22H24N6O5/c1-4-5-16-18(7-6-15(13(2)29)20(16)30)33-12-14-8-9-23-19(10-14)24-11-17(22(31)32-3)21-25-27-28-26-21/h6-11,30H,4-5,12H2,1-3H3,(H,23,24)(H,25,26,27,28)
InChIKeyGXQWEDZGCMQVHX-UHFFFAOYSA-N
XLogP2.66
TPSA152.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate with MolForge

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Related Compounds

1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 59599539
1-[2-hydroxy-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methoxy]phenyl]ethanone
CID 13368616
1-[2-hydroxy-3-propyl-4-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]phenyl]ethanone
CID 171349044
1-[2-hydroxy-3-propyl-4-[[2-(2H-tetrazol-5-ylmethyl)phenyl]methoxy]phenyl]ethanone
CID 13368614
N-[5-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-4-iodo-2-methylphenyl]-2H-tetrazole-5-carboxamide
CID 19851951
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-N-(2H-tetrazol-5-yl)benzamide
CID 13019363
1-[2-hydroxy-3-propyl-4-[2-[4-(2H-tetrazol-5-yl)phenyl]sulfanylethoxy]phenyl]ethanone
CID 13295527
1-[4-[5-amino-5-[4-(2H-tetrazol-5-yl)phenyl]pentoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 67554472
N-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-1-[(4-methoxyphenyl)methyl]tetrazole-5-carboxamide;N-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]-2H-tetrazole-5-carboxamide
CID 88636626
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile
CID 66699598
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
3-[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]propyl thiocyanate
CID 13368612

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate?
The IUPAC name of methyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate (CID 139780491) is methyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate?
The canonical SMILES for methyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate is CCCc1c(OCc2ccnc(NC=C(C(=O)OC)c3nn[nH]n3)c2)ccc(C(C)=O)c1O.
What is the InChIKey of methyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate?
The InChIKey is GXQWEDZGCMQVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-4-5-16-18(7-6-15(13(2)29)20(16)30)33-12-14-8-9-23-19(10-14)24-11-17(22(31)32-3)21-25-27-28-26-21/h6-11,30H,4-5,12H2,1-3H3,(H,23,24)(H,25,26,27,28).
What are the key properties of methyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate?
methyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate has a molecular weight of 452.47 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-2-pyridinyl]amino]-2-(2H-tetrazol-5-yl)prop-2-enoate is sourced from PubChem (CID 139780491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).