[4-amino-1-[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-3-methoxycarbonylpiperazin-1-yl]-1-oxopent-3-en-2-ylidene]azanium

C27H29F3N7O6+ — CID 163930305

IUPAC[4-amino-1-[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-3-methoxycarbonylpiperazin-1-yl]-1-oxopent-3-en-2-ylidene]azanium
SMILESCOC(=O)C1CN(C(=O)C(=[NH2+])C=C(C)N)CCN1C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN
InChIInChI=1S/C27H28F3N7O6/c1-13(32)10-16(33)24(38)36-8-9-37(17(12-36)26(40)42-3)25(39)22-19(11-31)43-23(35-22)15-4-6-18(41-2)21-14(15)5-7-20(34-21)27(28,29)30/h4-7,10,17,33H,8-9,11-12,31-32H2,1-3H3/p+1
InChIKeyRICQKZUFEZHITC-UHFFFAOYSA-O
MW604.57 g/mol
LogP0.26
Rot. Bonds7

About [4-amino-1-[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-3-methoxycarbonylpiperazin-1-yl]-1-oxopent-3-en-2-ylidene]azanium

[4-amino-1-[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-3-methoxycarbonylpiperazin-1-yl]-1-oxopent-3-en-2-ylidene]azanium (PubChem CID 163930305) has the molecular formula C27H29F3N7O6+ and a molecular weight of 604.57 g/mol. Its IUPAC name is [4-amino-1-[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-3-methoxycarbonylpiperazin-1-yl]-1-oxopent-3-en-2-ylidene]azanium.

Molecular Properties

Compound Name[4-amino-1-[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-3-methoxycarbonylpiperazin-1-yl]-1-oxopent-3-en-2-ylidene]azanium
PubChem CID163930305
Molecular FormulaC27H29F3N7O6+
Molecular Weight604.57 g/mol
Exact Mass604.21
IUPAC Name[4-amino-1-[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-3-methoxycarbonylpiperazin-1-yl]-1-oxopent-3-en-2-ylidene]azanium
SMILESCOC(=O)C1CN(C(=O)C(=[NH2+])C=C(C)N)CCN1C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN
InChIInChI=1S/C27H28F3N7O6/c1-13(32)10-16(33)24(38)36-8-9-37(17(12-36)26(40)42-3)25(39)22-19(11-31)43-23(35-22)15-4-6-18(41-2)21-14(15)5-7-20(34-21)27(28,29)30/h4-7,10,17,33H,8-9,11-12,31-32H2,1-3H3/p+1
InChIKeyRICQKZUFEZHITC-UHFFFAOYSA-O
XLogP0.26
TPSA192.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.57
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-amino-1-[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-3-methoxycarbonylpiperazin-1-yl]-1-oxopent-3-en-2-ylidene]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-amino-1-[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-3-methoxycarbonylpiperazin-1-yl]-1-oxopent-3-en-2-ylidene]azanium?
The IUPAC name of [4-amino-1-[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-3-methoxycarbonylpiperazin-1-yl]-1-oxopent-3-en-2-ylidene]azanium (CID 163930305) is [4-amino-1-[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-3-methoxycarbonylpiperazin-1-yl]-1-oxopent-3-en-2-ylidene]azanium.
What is the SMILES notation for [4-amino-1-[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-3-methoxycarbonylpiperazin-1-yl]-1-oxopent-3-en-2-ylidene]azanium?
The canonical SMILES for [4-amino-1-[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-3-methoxycarbonylpiperazin-1-yl]-1-oxopent-3-en-2-ylidene]azanium is COC(=O)C1CN(C(=O)C(=[NH2+])C=C(C)N)CCN1C(=O)c1nc(-c2ccc(OC)c3nc(C(F)(F)F)ccc23)oc1CN.
What is the InChIKey of [4-amino-1-[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-3-methoxycarbonylpiperazin-1-yl]-1-oxopent-3-en-2-ylidene]azanium?
The InChIKey is RICQKZUFEZHITC-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28F3N7O6/c1-13(32)10-16(33)24(38)36-8-9-37(17(12-36)26(40)42-3)25(39)22-19(11-31)43-23(35-22)15-4-6-18(41-2)21-14(15)5-7-20(34-21)27(28,29)30/h4-7,10,17,33H,8-9,11-12,31-32H2,1-3H3/p+1.
What are the key properties of [4-amino-1-[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-3-methoxycarbonylpiperazin-1-yl]-1-oxopent-3-en-2-ylidene]azanium?
[4-amino-1-[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-3-methoxycarbonylpiperazin-1-yl]-1-oxopent-3-en-2-ylidene]azanium has a molecular weight of 604.57 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-3-methoxycarbonylpiperazin-1-yl]-1-oxopent-3-en-2-ylidene]azanium is sourced from PubChem (CID 163930305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).