(1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide

C29H41N3O4S — CID 121309079

IUPAC(1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
SMILESCCOC1CCC(CN2Cc3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cn4)ccc3[C@H]2C(C)C)CC1
InChIInChI=1S/C29H41N3O4S/c1-5-36-25-11-7-21(8-12-25)18-32-19-23-15-22(9-14-27(23)28(32)20(3)4)29(33)31-16-24-10-13-26(17-30-24)37(34,35)6-2/h9-10,13-15,17,20-21,25,28H,5-8,11-12,16,18-19H2,1-4H3,(H,31,33)/t21?,25?,28-/m1/s1
InChIKeyHUTNJMJQIWXNOB-QREUFCTJSA-N
MW527.73 g/mol
LogP4.91
Rot. Bonds10

About (1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide

(1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide (PubChem CID 121309079) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is (1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name(1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
PubChem CID121309079
Molecular FormulaC29H41N3O4S
Molecular Weight527.73 g/mol
Exact Mass527.28
IUPAC Name(1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
SMILESCCOC1CCC(CN2Cc3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cn4)ccc3[C@H]2C(C)C)CC1
InChIInChI=1S/C29H41N3O4S/c1-5-36-25-11-7-21(8-12-25)18-32-19-23-15-22(9-14-27(23)28(32)20(3)4)29(33)31-16-24-10-13-26(17-30-24)37(34,35)6-2/h9-10,13-15,17,20-21,25,28H,5-8,11-12,16,18-19H2,1-4H3,(H,31,33)/t21?,25?,28-/m1/s1
InChIKeyHUTNJMJQIWXNOB-QREUFCTJSA-N
XLogP4.91
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.73
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of (1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide (CID 121309079) is (1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for (1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for (1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide is CCOC1CCC(CN2Cc3cc(C(=O)NCc4ccc(S(=O)(=O)CC)cn4)ccc3[C@H]2C(C)C)CC1.
What is the InChIKey of (1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is HUTNJMJQIWXNOB-QREUFCTJSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-5-36-25-11-7-21(8-12-25)18-32-19-23-15-22(9-14-27(23)28(32)20(3)4)29(33)31-16-24-10-13-26(17-30-24)37(34,35)6-2/h9-10,13-15,17,20-21,25,28H,5-8,11-12,16,18-19H2,1-4H3,(H,31,33)/t21?,25?,28-/m1/s1.
What are the key properties of (1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide?
(1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 527.73 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(4-ethoxycyclohexyl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-1-propan-2-yl-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 121309079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).