(1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide

C28H31N3O2 — CID 91305414

IUPAC(1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide
SMILESCC1CN(c2ccc3c4c(cccc24)CC3)CCN1CC[C@@H]1OCc2cc(C(N)=O)ccc21
InChIInChI=1S/C28H31N3O2/c1-18-16-31(25-10-8-20-6-5-19-3-2-4-24(25)27(19)20)14-13-30(18)12-11-26-23-9-7-21(28(29)32)15-22(23)17-33-26/h2-4,7-10,15,18,26H,5-6,11-14,16-17H2,1H3,(H2,29,32)/t18?,26-/m0/s1
InChIKeyVCBVWDGZGCPXNE-IHZSNKTASA-N
MW441.58 g/mol
LogP4.21
Rot. Bonds5

About (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide

(1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide (PubChem CID 91305414) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide.

Molecular Properties

Compound Name(1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide
PubChem CID91305414
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name(1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide
SMILESCC1CN(c2ccc3c4c(cccc24)CC3)CCN1CC[C@@H]1OCc2cc(C(N)=O)ccc21
InChIInChI=1S/C28H31N3O2/c1-18-16-31(25-10-8-20-6-5-19-3-2-4-24(25)27(19)20)14-13-30(18)12-11-26-23-9-7-21(28(29)32)15-22(23)17-33-26/h2-4,7-10,15,18,26H,5-6,11-14,16-17H2,1H3,(H2,29,32)/t18?,26-/m0/s1
InChIKeyVCBVWDGZGCPXNE-IHZSNKTASA-N
XLogP4.21
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide?
The IUPAC name of (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide (CID 91305414) is (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide.
What is the SMILES notation for (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide?
The canonical SMILES for (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide is CC1CN(c2ccc3c4c(cccc24)CC3)CCN1CC[C@@H]1OCc2cc(C(N)=O)ccc21.
What is the InChIKey of (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide?
The InChIKey is VCBVWDGZGCPXNE-IHZSNKTASA-N. The full InChI is InChI=1S/C28H31N3O2/c1-18-16-31(25-10-8-20-6-5-19-3-2-4-24(25)27(19)20)14-13-30(18)12-11-26-23-9-7-21(28(29)32)15-22(23)17-33-26/h2-4,7-10,15,18,26H,5-6,11-14,16-17H2,1H3,(H2,29,32)/t18?,26-/m0/s1.
What are the key properties of (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide?
(1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)-2-methylpiperazin-1-yl]ethyl]-1,3-dihydro-2-benzofuran-5-carboxamide is sourced from PubChem (CID 91305414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).