formic acid;[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone

C19H29N3O5 — CID 154908724

IUPACformic acid;[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
SMILESCOc1cccc(C)c1C(=O)N1C[C@H](O)[C@@H](N2CCN(C)CC2)C1.O=CO
InChIInChI=1S/C18H27N3O3.CH2O2/c1-13-5-4-6-16(24-3)17(13)18(23)21-11-14(15(22)12-21)20-9-7-19(2)8-10-20;2-1-3/h4-6,14-15,22H,7-12H2,1-3H3;1H,(H,2,3)/t14-,15-;/m0./s1
InChIKeyBWTJPRFIMWKWLO-YYLIZZNMSA-N
MW379.46 g/mol
LogP0.14
Rot. Bonds3

About formic acid;[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone

formic acid;[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone (PubChem CID 154908724) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is formic acid;[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone.

Molecular Properties

Compound Nameformic acid;[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
PubChem CID154908724
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Nameformic acid;[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
SMILESCOc1cccc(C)c1C(=O)N1C[C@H](O)[C@@H](N2CCN(C)CC2)C1.O=CO
InChIInChI=1S/C18H27N3O3.CH2O2/c1-13-5-4-6-16(24-3)17(13)18(23)21-11-14(15(22)12-21)20-9-7-19(2)8-10-20;2-1-3/h4-6,14-15,22H,7-12H2,1-3H3;1H,(H,2,3)/t14-,15-;/m0./s1
InChIKeyBWTJPRFIMWKWLO-YYLIZZNMSA-N
XLogP0.14
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-6-methylphenyl)-morpholin-4-ylmethanone
CID 131909764
2-(2-methoxy-6-methylbenzoyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50985377
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
CID 135115981
[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(6-methyl-3-pyridinyl)phenyl]methanone
CID 121497369
(2-methoxy-6-methylphenyl)-[(3S)-3-(3-methoxypropyl)piperidin-1-yl]methanone
CID 97117578
2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone
CID 110108414
2-cyclopentyl-1-[(3S,4S)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrrolidin-1-yl]ethanone
CID 56867819
(2-amino-6-methylphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666922
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-chloro-6-methoxyphenyl)methanone
CID 122084603
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-(2-fluoro-6-methoxyphenyl)methanone
CID 131889781
[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 110108383
[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-[3-(5-hydroxy-2-pyridinyl)phenyl]methanone
CID 122557992

Frequently Asked Questions

What is the IUPAC name of formic acid;[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone?
The IUPAC name of formic acid;[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone (CID 154908724) is formic acid;[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone.
What is the SMILES notation for formic acid;[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone?
The canonical SMILES for formic acid;[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone is COc1cccc(C)c1C(=O)N1C[C@H](O)[C@@H](N2CCN(C)CC2)C1.O=CO.
What is the InChIKey of formic acid;[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone?
The InChIKey is BWTJPRFIMWKWLO-YYLIZZNMSA-N. The full InChI is InChI=1S/C18H27N3O3.CH2O2/c1-13-5-4-6-16(24-3)17(13)18(23)21-11-14(15(22)12-21)20-9-7-19(2)8-10-20;2-1-3/h4-6,14-15,22H,7-12H2,1-3H3;1H,(H,2,3)/t14-,15-;/m0./s1.
What are the key properties of formic acid;[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone?
formic acid;[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone has a molecular weight of 379.46 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone is sourced from PubChem (CID 154908724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).