ethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate

C30H38ClN5O5 — CID 156794210

IUPACethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESCC.COC(=O)N1CCC(Oc2cc3c(=O)n(Cc4ccc(Cl)cc4)c(C)nc3cc2/C(N)=C/C=C(\N)OC)CC1
InChIInChI=1S/C28H32ClN5O5.C2H6/c1-17-32-24-14-21(23(30)8-9-26(31)37-2)25(39-20-10-12-33(13-11-20)28(36)38-3)15-22(24)27(35)34(17)16-18-4-6-19(29)7-5-18;1-2/h4-9,14-15,20H,10-13,16,30-31H2,1-3H3;1-2H3/b23-8-,26-9+;
InChIKeyQPFZMLADIYHKHW-FMPQFGABSA-N
MW584.12 g/mol
LogP4.79
Rot. Bonds7

About ethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate

ethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate (PubChem CID 156794210) has the molecular formula C30H38ClN5O5 and a molecular weight of 584.12 g/mol. Its IUPAC name is ethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
PubChem CID156794210
Molecular FormulaC30H38ClN5O5
Molecular Weight584.12 g/mol
Exact Mass583.26
IUPAC Nameethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
SMILESCC.COC(=O)N1CCC(Oc2cc3c(=O)n(Cc4ccc(Cl)cc4)c(C)nc3cc2/C(N)=C/C=C(\N)OC)CC1
InChIInChI=1S/C28H32ClN5O5.C2H6/c1-17-32-24-14-21(23(30)8-9-26(31)37-2)25(39-20-10-12-33(13-11-20)28(36)38-3)15-22(24)27(35)34(17)16-18-4-6-19(29)7-5-18;1-2/h4-9,14-15,20H,10-13,16,30-31H2,1-3H3;1-2H3/b23-8-,26-9+;
InChIKeyQPFZMLADIYHKHW-FMPQFGABSA-N
XLogP4.79
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.12
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 156794223
ethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate
CID 156794230
methyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 156519682
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519283
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519449
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-7-pyridin-3-ylquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519430
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519543
methyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate
CID 167121848
methyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 164564588
6-amino-7-chloro-3-[(4-methoxyphenyl)methyl]-2-methylquinazolin-4-one
CID 43812768
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-7-pyrrolo[1,2-a]pyrazin-7-ylquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519288
N-(2-aminophenyl)-4-[(6-chloro-2-methyl-4-oxoquinazolin-3-yl)methyl]benzamide
CID 10159021

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate?
The IUPAC name of ethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate (CID 156794210) is ethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for ethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for ethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate is CC.COC(=O)N1CCC(Oc2cc3c(=O)n(Cc4ccc(Cl)cc4)c(C)nc3cc2/C(N)=C/C=C(\N)OC)CC1.
What is the InChIKey of ethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate?
The InChIKey is QPFZMLADIYHKHW-FMPQFGABSA-N. The full InChI is InChI=1S/C28H32ClN5O5.C2H6/c1-17-32-24-14-21(23(30)8-9-26(31)37-2)25(39-20-10-12-33(13-11-20)28(36)38-3)15-22(24)27(35)34(17)16-18-4-6-19(29)7-5-18;1-2/h4-9,14-15,20H,10-13,16,30-31H2,1-3H3;1-2H3/b23-8-,26-9+;.
What are the key properties of ethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate?
ethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate has a molecular weight of 584.12 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 156794210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).