N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyridine-4-carboxamide

C22H28N4O3 — CID 76902798

IUPACN-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyridine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1Cc2ccccc2C1)c1ccnc(NC2CCOCC2)c1
InChIInChI=1S/C22H28N4O3/c27-20(15-26-13-17-3-1-2-4-18(17)14-26)12-24-22(28)16-5-8-23-21(11-16)25-19-6-9-29-10-7-19/h1-5,8,11,19-20,27H,6-7,9-10,12-15H2,(H,23,25)(H,24,28)/t20-/m0/s1
InChIKeyBUVYNFIPZCVEHV-FQEVSTJZSA-N
MW396.49 g/mol
LogP1.78
Rot. Bonds7

About N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyridine-4-carboxamide

N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyridine-4-carboxamide (PubChem CID 76902798) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyridine-4-carboxamide
PubChem CID76902798
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyridine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1Cc2ccccc2C1)c1ccnc(NC2CCOCC2)c1
InChIInChI=1S/C22H28N4O3/c27-20(15-26-13-17-3-1-2-4-18(17)14-26)12-24-22(28)16-5-8-23-21(11-16)25-19-6-9-29-10-7-19/h1-5,8,11,19-20,27H,6-7,9-10,12-15H2,(H,23,25)(H,24,28)/t20-/m0/s1
InChIKeyBUVYNFIPZCVEHV-FQEVSTJZSA-N
XLogP1.78
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyridine-4-carboxamide (CID 76902798) is N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyridine-4-carboxamide is O=C(NC[C@H](O)CN1Cc2ccccc2C1)c1ccnc(NC2CCOCC2)c1.
What is the InChIKey of N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyridine-4-carboxamide?
The InChIKey is BUVYNFIPZCVEHV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-20(15-26-13-17-3-1-2-4-18(17)14-26)12-24-22(28)16-5-8-23-21(11-16)25-19-6-9-29-10-7-19/h1-5,8,11,19-20,27H,6-7,9-10,12-15H2,(H,23,25)(H,24,28)/t20-/m0/s1.
What are the key properties of N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyridine-4-carboxamide?
N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyridine-4-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-(oxan-4-ylamino)pyridine-4-carboxamide is sourced from PubChem (CID 76902798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).