(3R)-2-tert-butylsulfinyl-N-cyclopentyl-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

C28H37N3O3S — CID 51361577

IUPAC(3R)-2-tert-butylsulfinyl-N-cyclopentyl-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESC/C=C/c1cccc(-c2nc(C(=O)NC3CCCC3)cc3c2[C@@H](CCO)N(S(=O)C(C)(C)C)C3)c1
InChIInChI=1S/C28H37N3O3S/c1-5-9-19-10-8-11-20(16-19)26-25-21(17-23(30-26)27(33)29-22-12-6-7-13-22)18-31(24(25)14-15-32)35(34)28(2,3)4/h5,8-11,16-17,22,24,32H,6-7,12-15,18H2,1-4H3,(H,29,33)/b9-5+/t24-,35?/m1/s1
InChIKeyFBMDVAFGSWXXBQ-PKXRVJIOSA-N
MW495.69 g/mol
LogP5.16
Rot. Bonds7

About (3R)-2-tert-butylsulfinyl-N-cyclopentyl-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide

(3R)-2-tert-butylsulfinyl-N-cyclopentyl-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (PubChem CID 51361577) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is (3R)-2-tert-butylsulfinyl-N-cyclopentyl-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3R)-2-tert-butylsulfinyl-N-cyclopentyl-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
PubChem CID51361577
Molecular FormulaC28H37N3O3S
Molecular Weight495.69 g/mol
Exact Mass495.26
IUPAC Name(3R)-2-tert-butylsulfinyl-N-cyclopentyl-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
SMILESC/C=C/c1cccc(-c2nc(C(=O)NC3CCCC3)cc3c2[C@@H](CCO)N(S(=O)C(C)(C)C)C3)c1
InChIInChI=1S/C28H37N3O3S/c1-5-9-19-10-8-11-20(16-19)26-25-21(17-23(30-26)27(33)29-22-12-6-7-13-22)18-31(24(25)14-15-32)35(34)28(2,3)4/h5,8-11,16-17,22,24,32H,6-7,12-15,18H2,1-4H3,(H,29,33)/b9-5+/t24-,35?/m1/s1
InChIKeyFBMDVAFGSWXXBQ-PKXRVJIOSA-N
XLogP5.16
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.69
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-2-tert-butylsulfinyl-N-cyclopentyl-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-tert-butylsulfinyl-N-cyclopentyl-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The IUPAC name of (3R)-2-tert-butylsulfinyl-N-cyclopentyl-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide (CID 51361577) is (3R)-2-tert-butylsulfinyl-N-cyclopentyl-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide.
What is the SMILES notation for (3R)-2-tert-butylsulfinyl-N-cyclopentyl-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The canonical SMILES for (3R)-2-tert-butylsulfinyl-N-cyclopentyl-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is C/C=C/c1cccc(-c2nc(C(=O)NC3CCCC3)cc3c2[C@@H](CCO)N(S(=O)C(C)(C)C)C3)c1.
What is the InChIKey of (3R)-2-tert-butylsulfinyl-N-cyclopentyl-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
The InChIKey is FBMDVAFGSWXXBQ-PKXRVJIOSA-N. The full InChI is InChI=1S/C28H37N3O3S/c1-5-9-19-10-8-11-20(16-19)26-25-21(17-23(30-26)27(33)29-22-12-6-7-13-22)18-31(24(25)14-15-32)35(34)28(2,3)4/h5,8-11,16-17,22,24,32H,6-7,12-15,18H2,1-4H3,(H,29,33)/b9-5+/t24-,35?/m1/s1.
What are the key properties of (3R)-2-tert-butylsulfinyl-N-cyclopentyl-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide?
(3R)-2-tert-butylsulfinyl-N-cyclopentyl-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide has a molecular weight of 495.69 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-tert-butylsulfinyl-N-cyclopentyl-3-(2-hydroxyethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide is sourced from PubChem (CID 51361577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).