N'-[(1Z)-1-[5-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-pyridinyl]buta-1,3-dienyl]pyridine-2-carboximidamide

C28H32N6 — CID 89167062

IUPACN'-[(1Z)-1-[5-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-pyridinyl]buta-1,3-dienyl]pyridine-2-carboximidamide
SMILESC=C/C=C(\N=C(/N)c1ccccn1)c1cncc(-c2ccc(CN3CC[C@@H](N(C)C)C3)cc2)c1
InChIInChI=1S/C28H32N6/c1-4-7-26(32-28(29)27-8-5-6-14-31-27)24-16-23(17-30-18-24)22-11-9-21(10-12-22)19-34-15-13-25(20-34)33(2)3/h4-12,14,16-18,25H,1,13,15,19-20H2,2-3H3,(H2,29,32)/b26-7-/t25-/m1/s1
InChIKeyOXKAKSBACKJRME-CACUOUKVSA-N
MW452.61 g/mol
LogP4.21
Rot. Bonds8

About N'-[(1Z)-1-[5-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-pyridinyl]buta-1,3-dienyl]pyridine-2-carboximidamide

N'-[(1Z)-1-[5-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-pyridinyl]buta-1,3-dienyl]pyridine-2-carboximidamide (PubChem CID 89167062) has the molecular formula C28H32N6 and a molecular weight of 452.61 g/mol. Its IUPAC name is N'-[(1Z)-1-[5-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-pyridinyl]buta-1,3-dienyl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-[(1Z)-1-[5-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-pyridinyl]buta-1,3-dienyl]pyridine-2-carboximidamide
PubChem CID89167062
Molecular FormulaC28H32N6
Molecular Weight452.61 g/mol
Exact Mass452.27
IUPAC NameN'-[(1Z)-1-[5-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-pyridinyl]buta-1,3-dienyl]pyridine-2-carboximidamide
SMILESC=C/C=C(\N=C(/N)c1ccccn1)c1cncc(-c2ccc(CN3CC[C@@H](N(C)C)C3)cc2)c1
InChIInChI=1S/C28H32N6/c1-4-7-26(32-28(29)27-8-5-6-14-31-27)24-16-23(17-30-18-24)22-11-9-21(10-12-22)19-34-15-13-25(20-34)33(2)3/h4-12,14,16-18,25H,1,13,15,19-20H2,2-3H3,(H2,29,32)/b26-7-/t25-/m1/s1
InChIKeyOXKAKSBACKJRME-CACUOUKVSA-N
XLogP4.21
TPSA70.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(1Z)-1-[5-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-pyridinyl]buta-1,3-dienyl]pyridine-2-carboximidamide?
The IUPAC name of N'-[(1Z)-1-[5-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-pyridinyl]buta-1,3-dienyl]pyridine-2-carboximidamide (CID 89167062) is N'-[(1Z)-1-[5-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-pyridinyl]buta-1,3-dienyl]pyridine-2-carboximidamide.
What is the SMILES notation for N'-[(1Z)-1-[5-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-pyridinyl]buta-1,3-dienyl]pyridine-2-carboximidamide?
The canonical SMILES for N'-[(1Z)-1-[5-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-pyridinyl]buta-1,3-dienyl]pyridine-2-carboximidamide is C=C/C=C(\N=C(/N)c1ccccn1)c1cncc(-c2ccc(CN3CC[C@@H](N(C)C)C3)cc2)c1.
What is the InChIKey of N'-[(1Z)-1-[5-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-pyridinyl]buta-1,3-dienyl]pyridine-2-carboximidamide?
The InChIKey is OXKAKSBACKJRME-CACUOUKVSA-N. The full InChI is InChI=1S/C28H32N6/c1-4-7-26(32-28(29)27-8-5-6-14-31-27)24-16-23(17-30-18-24)22-11-9-21(10-12-22)19-34-15-13-25(20-34)33(2)3/h4-12,14,16-18,25H,1,13,15,19-20H2,2-3H3,(H2,29,32)/b26-7-/t25-/m1/s1.
What are the key properties of N'-[(1Z)-1-[5-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-pyridinyl]buta-1,3-dienyl]pyridine-2-carboximidamide?
N'-[(1Z)-1-[5-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-pyridinyl]buta-1,3-dienyl]pyridine-2-carboximidamide has a molecular weight of 452.61 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z)-1-[5-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-pyridinyl]buta-1,3-dienyl]pyridine-2-carboximidamide is sourced from PubChem (CID 89167062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).