1-[3-[amino-[7-(difluoromethyl)-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-4-(pyrrolidin-3-ylmethyl)cyclohex-3-en-1-yl]ethanone

C29H41F2N3O — CID 166982733

IUPAC1-[3-[amino-[7-(difluoromethyl)-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-4-(pyrrolidin-3-ylmethyl)cyclohex-3-en-1-yl]ethanone
SMILESC/C=C(\CC)c1cc2c(cc1C(F)F)N(C(N)C1=C(CC3CCNC3)CCC(C(C)=O)C1)CCC2
InChIInChI=1S/C29H41F2N3O/c1-4-20(5-2)24-15-23-7-6-12-34(27(23)16-26(24)28(30)31)29(32)25-14-21(18(3)35)8-9-22(25)13-19-10-11-33-17-19/h4,15-16,19,21,28-29,33H,5-14,17,32H2,1-3H3/b20-4+
InChIKeyCIVHRAGQYQNTAA-LRNAUUFOSA-N
MW485.66 g/mol
LogP6.16
Rot. Bonds8

About 1-[3-[amino-[7-(difluoromethyl)-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-4-(pyrrolidin-3-ylmethyl)cyclohex-3-en-1-yl]ethanone

1-[3-[amino-[7-(difluoromethyl)-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-4-(pyrrolidin-3-ylmethyl)cyclohex-3-en-1-yl]ethanone (PubChem CID 166982733) has the molecular formula C29H41F2N3O and a molecular weight of 485.66 g/mol. Its IUPAC name is 1-[3-[amino-[7-(difluoromethyl)-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-4-(pyrrolidin-3-ylmethyl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[amino-[7-(difluoromethyl)-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-4-(pyrrolidin-3-ylmethyl)cyclohex-3-en-1-yl]ethanone
PubChem CID166982733
Molecular FormulaC29H41F2N3O
Molecular Weight485.66 g/mol
Exact Mass485.32
IUPAC Name1-[3-[amino-[7-(difluoromethyl)-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-4-(pyrrolidin-3-ylmethyl)cyclohex-3-en-1-yl]ethanone
SMILESC/C=C(\CC)c1cc2c(cc1C(F)F)N(C(N)C1=C(CC3CCNC3)CCC(C(C)=O)C1)CCC2
InChIInChI=1S/C29H41F2N3O/c1-4-20(5-2)24-15-23-7-6-12-34(27(23)16-26(24)28(30)31)29(32)25-14-21(18(3)35)8-9-22(25)13-19-10-11-33-17-19/h4,15-16,19,21,28-29,33H,5-14,17,32H2,1-3H3/b20-4+
InChIKeyCIVHRAGQYQNTAA-LRNAUUFOSA-N
XLogP6.16
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[amino-[7-(difluoromethyl)-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-4-(pyrrolidin-3-ylmethyl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[3-[amino-[7-(difluoromethyl)-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-4-(pyrrolidin-3-ylmethyl)cyclohex-3-en-1-yl]ethanone (CID 166982733) is 1-[3-[amino-[7-(difluoromethyl)-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-4-(pyrrolidin-3-ylmethyl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[3-[amino-[7-(difluoromethyl)-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-4-(pyrrolidin-3-ylmethyl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[3-[amino-[7-(difluoromethyl)-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-4-(pyrrolidin-3-ylmethyl)cyclohex-3-en-1-yl]ethanone is C/C=C(\CC)c1cc2c(cc1C(F)F)N(C(N)C1=C(CC3CCNC3)CCC(C(C)=O)C1)CCC2.
What is the InChIKey of 1-[3-[amino-[7-(difluoromethyl)-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-4-(pyrrolidin-3-ylmethyl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is CIVHRAGQYQNTAA-LRNAUUFOSA-N. The full InChI is InChI=1S/C29H41F2N3O/c1-4-20(5-2)24-15-23-7-6-12-34(27(23)16-26(24)28(30)31)29(32)25-14-21(18(3)35)8-9-22(25)13-19-10-11-33-17-19/h4,15-16,19,21,28-29,33H,5-14,17,32H2,1-3H3/b20-4+.
What are the key properties of 1-[3-[amino-[7-(difluoromethyl)-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-4-(pyrrolidin-3-ylmethyl)cyclohex-3-en-1-yl]ethanone?
1-[3-[amino-[7-(difluoromethyl)-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-4-(pyrrolidin-3-ylmethyl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 485.66 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[amino-[7-(difluoromethyl)-6-[(E)-pent-2-en-3-yl]-3,4-dihydro-2H-quinolin-1-yl]methyl]-4-(pyrrolidin-3-ylmethyl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 166982733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).