N-[(5-methyl-2-pyridinyl)methyl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide

C28H34N4O2 — CID 121308176

IUPACN-[(5-methyl-2-pyridinyl)methyl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)CN(CC2CCc4nc(C)oc4C2)C3C(C)C)nc1
InChIInChI=1S/C28H34N4O2/c1-17(2)27-24-9-7-21(28(33)30-14-23-8-5-18(3)13-29-23)12-22(24)16-32(27)15-20-6-10-25-26(11-20)34-19(4)31-25/h5,7-9,12-13,17,20,27H,6,10-11,14-16H2,1-4H3,(H,30,33)
InChIKeyOYHVWRDARMAULB-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.93
Rot. Bonds6

About N-[(5-methyl-2-pyridinyl)methyl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide

N-[(5-methyl-2-pyridinyl)methyl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide (PubChem CID 121308176) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[(5-methyl-2-pyridinyl)methyl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-methyl-2-pyridinyl)methyl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
PubChem CID121308176
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC NameN-[(5-methyl-2-pyridinyl)methyl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)CN(CC2CCc4nc(C)oc4C2)C3C(C)C)nc1
InChIInChI=1S/C28H34N4O2/c1-17(2)27-24-9-7-21(28(33)30-14-23-8-5-18(3)13-29-23)12-22(24)16-32(27)15-20-6-10-25-26(11-20)34-19(4)31-25/h5,7-9,12-13,17,20,27H,6,10-11,14-16H2,1-4H3,(H,30,33)
InChIKeyOYHVWRDARMAULB-UHFFFAOYSA-N
XLogP4.93
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5-methyl-2-pyridinyl)methyl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-2-pyridinyl)methyl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of N-[(5-methyl-2-pyridinyl)methyl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide (CID 121308176) is N-[(5-methyl-2-pyridinyl)methyl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for N-[(5-methyl-2-pyridinyl)methyl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for N-[(5-methyl-2-pyridinyl)methyl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide is Cc1ccc(CNC(=O)c2ccc3c(c2)CN(CC2CCc4nc(C)oc4C2)C3C(C)C)nc1.
What is the InChIKey of N-[(5-methyl-2-pyridinyl)methyl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is OYHVWRDARMAULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-17(2)27-24-9-7-21(28(33)30-14-23-8-5-18(3)13-29-23)12-22(24)16-32(27)15-20-6-10-25-26(11-20)34-19(4)31-25/h5,7-9,12-13,17,20,27H,6,10-11,14-16H2,1-4H3,(H,30,33).
What are the key properties of N-[(5-methyl-2-pyridinyl)methyl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
N-[(5-methyl-2-pyridinyl)methyl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-2-pyridinyl)methyl]-2-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 121308176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).