N-[5-(benzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-4-(3-hydroxypyrrolidine-1-carbonyl)-N,2,3,5,5-pentamethylhexanamide

C29H44N4O3 — CID 91364774

IUPACN-[5-(benzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-4-(3-hydroxypyrrolidine-1-carbonyl)-N,2,3,5,5-pentamethylhexanamide
SMILES[H]/N=C(/C1=C(N(C)C(=O)C(C)C(C)C(C(=O)N2CCC(O)C2)C(C)(C)C)CCN(C)C1)c1ccccc1
InChIInChI=1S/C29H44N4O3/c1-19(25(29(3,4)5)28(36)33-16-13-22(34)17-33)20(2)27(35)32(7)24-14-15-31(6)18-23(24)26(30)21-11-9-8-10-12-21/h8-12,19-20,22,25,30,34H,13-18H2,1-7H3/b30-26+
InChIKeyIHWZXDVGRMPRIO-URGPHPNLSA-N
MW496.70 g/mol
LogP3.63
Rot. Bonds7

About N-[5-(benzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-4-(3-hydroxypyrrolidine-1-carbonyl)-N,2,3,5,5-pentamethylhexanamide

N-[5-(benzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-4-(3-hydroxypyrrolidine-1-carbonyl)-N,2,3,5,5-pentamethylhexanamide (PubChem CID 91364774) has the molecular formula C29H44N4O3 and a molecular weight of 496.70 g/mol. Its IUPAC name is N-[5-(benzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-4-(3-hydroxypyrrolidine-1-carbonyl)-N,2,3,5,5-pentamethylhexanamide.

Molecular Properties

Compound NameN-[5-(benzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-4-(3-hydroxypyrrolidine-1-carbonyl)-N,2,3,5,5-pentamethylhexanamide
PubChem CID91364774
Molecular FormulaC29H44N4O3
Molecular Weight496.70 g/mol
Exact Mass496.34
IUPAC NameN-[5-(benzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-4-(3-hydroxypyrrolidine-1-carbonyl)-N,2,3,5,5-pentamethylhexanamide
SMILES[H]/N=C(/C1=C(N(C)C(=O)C(C)C(C)C(C(=O)N2CCC(O)C2)C(C)(C)C)CCN(C)C1)c1ccccc1
InChIInChI=1S/C29H44N4O3/c1-19(25(29(3,4)5)28(36)33-16-13-22(34)17-33)20(2)27(35)32(7)24-14-15-31(6)18-23(24)26(30)21-11-9-8-10-12-21/h8-12,19-20,22,25,30,34H,13-18H2,1-7H3/b30-26+
InChIKeyIHWZXDVGRMPRIO-URGPHPNLSA-N
XLogP3.63
TPSA87.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.70
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(benzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-4-(3-hydroxypyrrolidine-1-carbonyl)-N,2,3,5,5-pentamethylhexanamide?
The IUPAC name of N-[5-(benzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-4-(3-hydroxypyrrolidine-1-carbonyl)-N,2,3,5,5-pentamethylhexanamide (CID 91364774) is N-[5-(benzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-4-(3-hydroxypyrrolidine-1-carbonyl)-N,2,3,5,5-pentamethylhexanamide.
What is the SMILES notation for N-[5-(benzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-4-(3-hydroxypyrrolidine-1-carbonyl)-N,2,3,5,5-pentamethylhexanamide?
The canonical SMILES for N-[5-(benzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-4-(3-hydroxypyrrolidine-1-carbonyl)-N,2,3,5,5-pentamethylhexanamide is [H]/N=C(/C1=C(N(C)C(=O)C(C)C(C)C(C(=O)N2CCC(O)C2)C(C)(C)C)CCN(C)C1)c1ccccc1.
What is the InChIKey of N-[5-(benzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-4-(3-hydroxypyrrolidine-1-carbonyl)-N,2,3,5,5-pentamethylhexanamide?
The InChIKey is IHWZXDVGRMPRIO-URGPHPNLSA-N. The full InChI is InChI=1S/C29H44N4O3/c1-19(25(29(3,4)5)28(36)33-16-13-22(34)17-33)20(2)27(35)32(7)24-14-15-31(6)18-23(24)26(30)21-11-9-8-10-12-21/h8-12,19-20,22,25,30,34H,13-18H2,1-7H3/b30-26+.
What are the key properties of N-[5-(benzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-4-(3-hydroxypyrrolidine-1-carbonyl)-N,2,3,5,5-pentamethylhexanamide?
N-[5-(benzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-4-(3-hydroxypyrrolidine-1-carbonyl)-N,2,3,5,5-pentamethylhexanamide has a molecular weight of 496.70 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzenecarboximidoyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-4-(3-hydroxypyrrolidine-1-carbonyl)-N,2,3,5,5-pentamethylhexanamide is sourced from PubChem (CID 91364774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).