[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone

C28H34N4O3 — CID 69219827

IUPAC[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
SMILESCC(C)(Cc1cccc(C(=O)N2CCCc3ccc(O)cc3C2)c1)NC[C@@H](O)c1ccc(N)nc1
InChIInChI=1S/C28H34N4O3/c1-28(2,31-17-25(34)22-9-11-26(29)30-16-22)15-19-5-3-6-21(13-19)27(35)32-12-4-7-20-8-10-24(33)14-23(20)18-32/h3,5-6,8-11,13-14,16,25,31,33-34H,4,7,12,15,17-18H2,1-2H3,(H2,29,30)/t25-/m1/s1
InChIKeyBEBVPOOJGRKIJO-RUZDIDTESA-N
MW474.61 g/mol
LogP3.60
Rot. Bonds7

About [3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone

[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone (PubChem CID 69219827) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is [3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone.

Molecular Properties

Compound Name[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
PubChem CID69219827
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
SMILESCC(C)(Cc1cccc(C(=O)N2CCCc3ccc(O)cc3C2)c1)NC[C@@H](O)c1ccc(N)nc1
InChIInChI=1S/C28H34N4O3/c1-28(2,31-17-25(34)22-9-11-26(29)30-16-22)15-19-5-3-6-21(13-19)27(35)32-12-4-7-20-8-10-24(33)14-23(20)18-32/h3,5-6,8-11,13-14,16,25,31,33-34H,4,7,12,15,17-18H2,1-2H3,(H2,29,30)/t25-/m1/s1
InChIKeyBEBVPOOJGRKIJO-RUZDIDTESA-N
XLogP3.60
TPSA111.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The IUPAC name of [3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone (CID 69219827) is [3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone.
What is the SMILES notation for [3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The canonical SMILES for [3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone is CC(C)(Cc1cccc(C(=O)N2CCCc3ccc(O)cc3C2)c1)NC[C@@H](O)c1ccc(N)nc1.
What is the InChIKey of [3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
The InChIKey is BEBVPOOJGRKIJO-RUZDIDTESA-N. The full InChI is InChI=1S/C28H34N4O3/c1-28(2,31-17-25(34)22-9-11-26(29)30-16-22)15-19-5-3-6-21(13-19)27(35)32-12-4-7-20-8-10-24(33)14-23(20)18-32/h3,5-6,8-11,13-14,16,25,31,33-34H,4,7,12,15,17-18H2,1-2H3,(H2,29,30)/t25-/m1/s1.
What are the key properties of [3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone?
[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone has a molecular weight of 474.61 g/mol, XLogP of 3.60, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone is sourced from PubChem (CID 69219827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).