N-[3-[4-[3-(dimethylamino)-4-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-ynoxy]-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pentyl]formamide

C32H45N5O6 — CID 170572900

IUPACN-[3-[4-[3-(dimethylamino)-4-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-ynoxy]-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pentyl]formamide
SMILESCN(C)c1cc(C#CCCOC(CCNC=O)CCOCC2CCC3CCCN32)ccc1N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C32H45N5O6/c1-35(2)30-20-24(8-11-28(30)37(23-39)29-12-13-31(40)34-32(29)41)6-3-4-18-43-27(14-16-33-22-38)15-19-42-21-26-10-9-25-7-5-17-36(25)26/h8,11,20,22-23,25-27,29H,4-5,7,9-10,12-19,21H2,1-2H3,(H,33,38)(H,34,40,41)
InChIKeyMIJUZIWZJNMSQH-UHFFFAOYSA-N
MW595.74 g/mol
LogP1.82
Rot. Bonds16

About N-[3-[4-[3-(dimethylamino)-4-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-ynoxy]-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pentyl]formamide

N-[3-[4-[3-(dimethylamino)-4-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-ynoxy]-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pentyl]formamide (PubChem CID 170572900) has the molecular formula C32H45N5O6 and a molecular weight of 595.74 g/mol. Its IUPAC name is N-[3-[4-[3-(dimethylamino)-4-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-ynoxy]-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pentyl]formamide.

Molecular Properties

Compound NameN-[3-[4-[3-(dimethylamino)-4-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-ynoxy]-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pentyl]formamide
PubChem CID170572900
Molecular FormulaC32H45N5O6
Molecular Weight595.74 g/mol
Exact Mass595.34
IUPAC NameN-[3-[4-[3-(dimethylamino)-4-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-ynoxy]-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pentyl]formamide
SMILESCN(C)c1cc(C#CCCOC(CCNC=O)CCOCC2CCC3CCCN32)ccc1N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C32H45N5O6/c1-35(2)30-20-24(8-11-28(30)37(23-39)29-12-13-31(40)34-32(29)41)6-3-4-18-43-27(14-16-33-22-38)15-19-42-21-26-10-9-25-7-5-17-36(25)26/h8,11,20,22-23,25-27,29H,4-5,7,9-10,12-19,21H2,1-2H3,(H,33,38)(H,34,40,41)
InChIKeyMIJUZIWZJNMSQH-UHFFFAOYSA-N
XLogP1.82
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide
CID 176963217
N-[2-(dimethylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide
CID 167190325
N-(2,3-dimethoxy-4-methylphenyl)-N-(2,6-dioxopiperidin-3-yl)formamide
CID 177010821
N-[3-bromo-2-(dimethylamino)-4-fluorophenyl]-N-(2,6-dioxopiperidin-3-yl)formamide
CID 170092695
N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-ethylphenyl]-N-methylformamide
CID 156836959
N-(4,8-dimethylnaphthalen-1-yl)-N-(2,6-dioxopiperidin-3-yl)formamide
CID 163259167
3-[4-[2-[[4-[[(Z,2E)-5-amino-2-ethylidenepent-3-enoyl]amino]cyclohexyl]amino]ethoxy]but-1-ynyl]-N-(2,6-dioxopiperidin-3-yl)-N-methylbenzamide
CID 156882596
tert-butyl 4-[2-(dimethylamino)-3-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]piperidine-1-carboxylate
CID 167009795
3-[4-(2-aminoethoxy)-N,2-dimethylanilino]piperidine-2,6-dione;butanal;ethane
CID 176968223
3-[6-[8-(1-adamantylamino)oct-1-ynyl]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 169093753
N-[4-[3-[6-[4-[[4-[(4Z,5E)-5-[[3,5-bis(trifluoromethyl)anilino]methylimino]-1-cyclohexyl-4-[(methylideneamino)methylidene]pyrrol-3-yl]phenyl]methyl]piperazin-1-yl]hexoxy]propyl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide
CID 177212223
N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(6-hydroxyhexyl)phenyl]-N-methylformamide;ethane
CID 156860973

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(dimethylamino)-4-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-ynoxy]-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pentyl]formamide?
The IUPAC name of N-[3-[4-[3-(dimethylamino)-4-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-ynoxy]-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pentyl]formamide (CID 170572900) is N-[3-[4-[3-(dimethylamino)-4-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-ynoxy]-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pentyl]formamide.
What is the SMILES notation for N-[3-[4-[3-(dimethylamino)-4-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-ynoxy]-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pentyl]formamide?
The canonical SMILES for N-[3-[4-[3-(dimethylamino)-4-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-ynoxy]-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pentyl]formamide is CN(C)c1cc(C#CCCOC(CCNC=O)CCOCC2CCC3CCCN32)ccc1N(C=O)C1CCC(=O)NC1=O.
What is the InChIKey of N-[3-[4-[3-(dimethylamino)-4-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-ynoxy]-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pentyl]formamide?
The InChIKey is MIJUZIWZJNMSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O6/c1-35(2)30-20-24(8-11-28(30)37(23-39)29-12-13-31(40)34-32(29)41)6-3-4-18-43-27(14-16-33-22-38)15-19-42-21-26-10-9-25-7-5-17-36(25)26/h8,11,20,22-23,25-27,29H,4-5,7,9-10,12-19,21H2,1-2H3,(H,33,38)(H,34,40,41).
What are the key properties of N-[3-[4-[3-(dimethylamino)-4-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-ynoxy]-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pentyl]formamide?
N-[3-[4-[3-(dimethylamino)-4-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-ynoxy]-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pentyl]formamide has a molecular weight of 595.74 g/mol, XLogP of 1.82, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-(dimethylamino)-4-[(2,6-dioxopiperidin-3-yl)-formylamino]phenyl]but-3-ynoxy]-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)pentyl]formamide is sourced from PubChem (CID 170572900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).