butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pentanamide

C30H46N4O6 — CID 46905419

IUPACbutanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pentanamide
SMILESCCCCC(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)n1C.O=C(O)CCC(=O)O
InChIInChI=1S/C26H40N4O2.C4H6O4/c1-6-7-12-26(31)27(4)19-22-13-14-23(28(22)5)20-29-15-17-30(18-16-29)24-10-8-9-11-25(24)32-21(2)3;5-3(6)1-2-4(7)8/h8-11,13-14,21H,6-7,12,15-20H2,1-5H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyFRWAFVAOJRLBAX-UHFFFAOYSA-N
MW558.72 g/mol
LogP4.22
Rot. Bonds13

About butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pentanamide

butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pentanamide (PubChem CID 46905419) has the molecular formula C30H46N4O6 and a molecular weight of 558.72 g/mol. Its IUPAC name is butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pentanamide.

Molecular Properties

Compound Namebutanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pentanamide
PubChem CID46905419
Molecular FormulaC30H46N4O6
Molecular Weight558.72 g/mol
Exact Mass558.34
IUPAC Namebutanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pentanamide
SMILESCCCCC(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)n1C.O=C(O)CCC(=O)O
InChIInChI=1S/C26H40N4O2.C4H6O4/c1-6-7-12-26(31)27(4)19-22-13-14-23(28(22)5)20-29-15-17-30(18-16-29)24-10-8-9-11-25(24)32-21(2)3;5-3(6)1-2-4(7)8/h8-11,13-14,21H,6-7,12,15-20H2,1-5H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyFRWAFVAOJRLBAX-UHFFFAOYSA-N
XLogP4.22
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pentanamide?
The IUPAC name of butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pentanamide (CID 46905419) is butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pentanamide.
What is the SMILES notation for butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pentanamide?
The canonical SMILES for butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pentanamide is CCCCC(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)n1C.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pentanamide?
The InChIKey is FRWAFVAOJRLBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O2.C4H6O4/c1-6-7-12-26(31)27(4)19-22-13-14-23(28(22)5)20-29-15-17-30(18-16-29)24-10-8-9-11-25(24)32-21(2)3;5-3(6)1-2-4(7)8/h8-11,13-14,21H,6-7,12,15-20H2,1-5H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pentanamide?
butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pentanamide has a molecular weight of 558.72 g/mol, XLogP of 4.22, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]pentanamide is sourced from PubChem (CID 46905419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).