N-[(Z)-4-[4-[(3-tert-butyl-2H-pyrrol-5-yl)amino]cyclohexa-1,5-dien-1-yl]-1-[methyl(4-piperidin-1-ylbutyl)amino]but-1-en-3-yn-2-yl]-N'-methylmethanimidamide

C30H46N6 — CID 139418044

IUPACN-[(Z)-4-[4-[(3-tert-butyl-2H-pyrrol-5-yl)amino]cyclohexa-1,5-dien-1-yl]-1-[methyl(4-piperidin-1-ylbutyl)amino]but-1-en-3-yn-2-yl]-N'-methylmethanimidamide
SMILESC/N=C/N/C(C#CC1=CCC(NC2=NCC(C(C)(C)C)=C2)C=C1)=C\N(C)CCCCN1CCCCC1
InChIInChI=1S/C30H46N6/c1-30(2,3)26-21-29(32-22-26)34-27-14-11-25(12-15-27)13-16-28(33-24-31-4)23-35(5)17-9-10-20-36-18-7-6-8-19-36/h11-12,14,21,23-24,27H,6-10,15,17-20,22H2,1-5H3,(H,31,33)(H,32,34)/b28-23-
InChIKeyGWISZKOCYMEENC-NFFVHWSESA-N
MW490.74 g/mol
LogP4.51
Rot. Bonds9

About N-[(Z)-4-[4-[(3-tert-butyl-2H-pyrrol-5-yl)amino]cyclohexa-1,5-dien-1-yl]-1-[methyl(4-piperidin-1-ylbutyl)amino]but-1-en-3-yn-2-yl]-N'-methylmethanimidamide

N-[(Z)-4-[4-[(3-tert-butyl-2H-pyrrol-5-yl)amino]cyclohexa-1,5-dien-1-yl]-1-[methyl(4-piperidin-1-ylbutyl)amino]but-1-en-3-yn-2-yl]-N'-methylmethanimidamide (PubChem CID 139418044) has the molecular formula C30H46N6 and a molecular weight of 490.74 g/mol. Its IUPAC name is N-[(Z)-4-[4-[(3-tert-butyl-2H-pyrrol-5-yl)amino]cyclohexa-1,5-dien-1-yl]-1-[methyl(4-piperidin-1-ylbutyl)amino]but-1-en-3-yn-2-yl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[(Z)-4-[4-[(3-tert-butyl-2H-pyrrol-5-yl)amino]cyclohexa-1,5-dien-1-yl]-1-[methyl(4-piperidin-1-ylbutyl)amino]but-1-en-3-yn-2-yl]-N'-methylmethanimidamide
PubChem CID139418044
Molecular FormulaC30H46N6
Molecular Weight490.74 g/mol
Exact Mass490.38
IUPAC NameN-[(Z)-4-[4-[(3-tert-butyl-2H-pyrrol-5-yl)amino]cyclohexa-1,5-dien-1-yl]-1-[methyl(4-piperidin-1-ylbutyl)amino]but-1-en-3-yn-2-yl]-N'-methylmethanimidamide
SMILESC/N=C/N/C(C#CC1=CCC(NC2=NCC(C(C)(C)C)=C2)C=C1)=C\N(C)CCCCN1CCCCC1
InChIInChI=1S/C30H46N6/c1-30(2,3)26-21-29(32-22-26)34-27-14-11-25(12-15-27)13-16-28(33-24-31-4)23-35(5)17-9-10-20-36-18-7-6-8-19-36/h11-12,14,21,23-24,27H,6-10,15,17-20,22H2,1-5H3,(H,31,33)(H,32,34)/b28-23-
InChIKeyGWISZKOCYMEENC-NFFVHWSESA-N
XLogP4.51
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.74
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-[4-[(3-tert-butyl-2H-pyrrol-5-yl)amino]cyclohexa-1,5-dien-1-yl]-1-[methyl(4-piperidin-1-ylbutyl)amino]but-1-en-3-yn-2-yl]-N'-methylmethanimidamide?
The IUPAC name of N-[(Z)-4-[4-[(3-tert-butyl-2H-pyrrol-5-yl)amino]cyclohexa-1,5-dien-1-yl]-1-[methyl(4-piperidin-1-ylbutyl)amino]but-1-en-3-yn-2-yl]-N'-methylmethanimidamide (CID 139418044) is N-[(Z)-4-[4-[(3-tert-butyl-2H-pyrrol-5-yl)amino]cyclohexa-1,5-dien-1-yl]-1-[methyl(4-piperidin-1-ylbutyl)amino]but-1-en-3-yn-2-yl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[(Z)-4-[4-[(3-tert-butyl-2H-pyrrol-5-yl)amino]cyclohexa-1,5-dien-1-yl]-1-[methyl(4-piperidin-1-ylbutyl)amino]but-1-en-3-yn-2-yl]-N'-methylmethanimidamide?
The canonical SMILES for N-[(Z)-4-[4-[(3-tert-butyl-2H-pyrrol-5-yl)amino]cyclohexa-1,5-dien-1-yl]-1-[methyl(4-piperidin-1-ylbutyl)amino]but-1-en-3-yn-2-yl]-N'-methylmethanimidamide is C/N=C/N/C(C#CC1=CCC(NC2=NCC(C(C)(C)C)=C2)C=C1)=C\N(C)CCCCN1CCCCC1.
What is the InChIKey of N-[(Z)-4-[4-[(3-tert-butyl-2H-pyrrol-5-yl)amino]cyclohexa-1,5-dien-1-yl]-1-[methyl(4-piperidin-1-ylbutyl)amino]but-1-en-3-yn-2-yl]-N'-methylmethanimidamide?
The InChIKey is GWISZKOCYMEENC-NFFVHWSESA-N. The full InChI is InChI=1S/C30H46N6/c1-30(2,3)26-21-29(32-22-26)34-27-14-11-25(12-15-27)13-16-28(33-24-31-4)23-35(5)17-9-10-20-36-18-7-6-8-19-36/h11-12,14,21,23-24,27H,6-10,15,17-20,22H2,1-5H3,(H,31,33)(H,32,34)/b28-23-.
What are the key properties of N-[(Z)-4-[4-[(3-tert-butyl-2H-pyrrol-5-yl)amino]cyclohexa-1,5-dien-1-yl]-1-[methyl(4-piperidin-1-ylbutyl)amino]but-1-en-3-yn-2-yl]-N'-methylmethanimidamide?
N-[(Z)-4-[4-[(3-tert-butyl-2H-pyrrol-5-yl)amino]cyclohexa-1,5-dien-1-yl]-1-[methyl(4-piperidin-1-ylbutyl)amino]but-1-en-3-yn-2-yl]-N'-methylmethanimidamide has a molecular weight of 490.74 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-[4-[(3-tert-butyl-2H-pyrrol-5-yl)amino]cyclohexa-1,5-dien-1-yl]-1-[methyl(4-piperidin-1-ylbutyl)amino]but-1-en-3-yn-2-yl]-N'-methylmethanimidamide is sourced from PubChem (CID 139418044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).