N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-4-(3,4-dichloroanilino)-3-methyl-1-oxopenta-2,4-dien-2-yl]cyclopropanecarboximidamide

C28H37Cl2N5O3 — CID 89305034

IUPACN'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-4-(3,4-dichloroanilino)-3-methyl-1-oxopenta-2,4-dien-2-yl]cyclopropanecarboximidamide
SMILESC=C(Nc1ccc(Cl)c(Cl)c1)/C(C)=C(\N=C(\N)C1CC1)C(=O)N1CCC(N2CCO[C@H]3COCC[C@H]32)CC1
InChIInChI=1S/C28H37Cl2N5O3/c1-17(18(2)32-20-5-6-22(29)23(30)15-20)26(33-27(31)19-3-4-19)28(36)34-10-7-21(8-11-34)35-12-14-38-25-16-37-13-9-24(25)35/h5-6,15,19,21,24-25,32H,2-4,7-14,16H2,1H3,(H2,31,33)/b26-17-/t24-,25+/m1/s1
InChIKeyNMLQQGWDEYGVCG-XSPVODDHSA-N
MW562.54 g/mol
LogP4.44
Rot. Bonds7

About N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-4-(3,4-dichloroanilino)-3-methyl-1-oxopenta-2,4-dien-2-yl]cyclopropanecarboximidamide

N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-4-(3,4-dichloroanilino)-3-methyl-1-oxopenta-2,4-dien-2-yl]cyclopropanecarboximidamide (PubChem CID 89305034) has the molecular formula C28H37Cl2N5O3 and a molecular weight of 562.54 g/mol. Its IUPAC name is N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-4-(3,4-dichloroanilino)-3-methyl-1-oxopenta-2,4-dien-2-yl]cyclopropanecarboximidamide.

Molecular Properties

Compound NameN'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-4-(3,4-dichloroanilino)-3-methyl-1-oxopenta-2,4-dien-2-yl]cyclopropanecarboximidamide
PubChem CID89305034
Molecular FormulaC28H37Cl2N5O3
Molecular Weight562.54 g/mol
Exact Mass561.23
IUPAC NameN'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-4-(3,4-dichloroanilino)-3-methyl-1-oxopenta-2,4-dien-2-yl]cyclopropanecarboximidamide
SMILESC=C(Nc1ccc(Cl)c(Cl)c1)/C(C)=C(\N=C(\N)C1CC1)C(=O)N1CCC(N2CCO[C@H]3COCC[C@H]32)CC1
InChIInChI=1S/C28H37Cl2N5O3/c1-17(18(2)32-20-5-6-22(29)23(30)15-20)26(33-27(31)19-3-4-19)28(36)34-10-7-21(8-11-34)35-12-14-38-25-16-37-13-9-24(25)35/h5-6,15,19,21,24-25,32H,2-4,7-14,16H2,1H3,(H2,31,33)/b26-17-/t24-,25+/m1/s1
InChIKeyNMLQQGWDEYGVCG-XSPVODDHSA-N
XLogP4.44
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-4-(3,4-dichloroanilino)-3-methyl-1-oxopenta-2,4-dien-2-yl]cyclopropanecarboximidamide with MolForge

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Related Compounds

N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-3-methyl-1-oxo-4-[3-(trifluoromethyl)anilino]penta-2,4-dien-2-yl]methanimidamide
CID 89304795
N'-[(2Z)-4-(3,4-dichloroanilino)-3-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopenta-2,4-dien-2-yl]-2-fluoroethanimidamide
CID 89394902
[4-(3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl)piperidin-1-yl]-[6-(3,4-dichloroanilino)-5-methylpyrimidin-4-yl]methanone
CID 78089227
[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-[2-cyclopropyl-6-[(3,4-dichlorophenyl)methyl]-5-methylpyrimidin-4-yl]methanone
CID 159079603
4-amino-N-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxamide
CID 79867440
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 5162545
N-(3,4-dichlorophenyl)-4-[(2S)-2-(ethylsulfanylmethyl)pyrrolidin-1-yl]piperidine-1-carboxamide
CID 99874905
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585
1-butanoyl-N-(3,4-dichlorophenyl)piperidine-4-carboxamide
CID 113008513
3,4-dichloro-N-[1-(4-methylpiperazin-1-yl)ethenyl]aniline
CID 143249669
N-(3,4-dichlorophenyl)-2-methylprop-2-enamide
CID 16560
(2S,6S)-N-(3,4-dichlorophenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 726111

Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-4-(3,4-dichloroanilino)-3-methyl-1-oxopenta-2,4-dien-2-yl]cyclopropanecarboximidamide?
The IUPAC name of N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-4-(3,4-dichloroanilino)-3-methyl-1-oxopenta-2,4-dien-2-yl]cyclopropanecarboximidamide (CID 89305034) is N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-4-(3,4-dichloroanilino)-3-methyl-1-oxopenta-2,4-dien-2-yl]cyclopropanecarboximidamide.
What is the SMILES notation for N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-4-(3,4-dichloroanilino)-3-methyl-1-oxopenta-2,4-dien-2-yl]cyclopropanecarboximidamide?
The canonical SMILES for N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-4-(3,4-dichloroanilino)-3-methyl-1-oxopenta-2,4-dien-2-yl]cyclopropanecarboximidamide is C=C(Nc1ccc(Cl)c(Cl)c1)/C(C)=C(\N=C(\N)C1CC1)C(=O)N1CCC(N2CCO[C@H]3COCC[C@H]32)CC1.
What is the InChIKey of N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-4-(3,4-dichloroanilino)-3-methyl-1-oxopenta-2,4-dien-2-yl]cyclopropanecarboximidamide?
The InChIKey is NMLQQGWDEYGVCG-XSPVODDHSA-N. The full InChI is InChI=1S/C28H37Cl2N5O3/c1-17(18(2)32-20-5-6-22(29)23(30)15-20)26(33-27(31)19-3-4-19)28(36)34-10-7-21(8-11-34)35-12-14-38-25-16-37-13-9-24(25)35/h5-6,15,19,21,24-25,32H,2-4,7-14,16H2,1H3,(H2,31,33)/b26-17-/t24-,25+/m1/s1.
What are the key properties of N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-4-(3,4-dichloroanilino)-3-methyl-1-oxopenta-2,4-dien-2-yl]cyclopropanecarboximidamide?
N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-4-(3,4-dichloroanilino)-3-methyl-1-oxopenta-2,4-dien-2-yl]cyclopropanecarboximidamide has a molecular weight of 562.54 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-1-[4-[(4aR,8aR)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]piperidin-1-yl]-4-(3,4-dichloroanilino)-3-methyl-1-oxopenta-2,4-dien-2-yl]cyclopropanecarboximidamide is sourced from PubChem (CID 89305034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).